ContaminantDB: Benzamidenafil

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:51:45 UTC

Update Date

2016-11-09 01:23:26 UTC

Accession Number

CHEM045967

Identification

Common Name

Benzamidenafil

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(3,4-Dimethoxyphenyl)methyl]-2-[(1-hydroxypropan-2-yl)amino]-5-nitrobenzene-1-carboximidate	Generator
N-(3,4-Dimethoxybenzyl)-2-((2-hydroxy-1-methylethyl)amino)-5-nitrobenzamide	MeSH
Benzamidenafil	MeSH

Chemical Formula

C₁₉H₂₃N₃O₆

Average Molecular Mass

389.408 g/mol

Monoisotopic Mass

389.159 g/mol

CAS Registry Number

1020251-53-9

IUPAC Name

N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-hydroxypropan-2-yl)amino]-5-nitrobenzene-1-carboximidic acid

Traditional Name

N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-hydroxypropan-2-yl)amino]-5-nitrobenzenecarboximidic acid

SMILES

COC1=C(OC)C=C(CN=C(O)C2=C(NC(C)CO)C=CC(=C2)N(=O)=O)C=C1

InChI Identifier

InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)

InChI Key

ZISFCTXLAXIEMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Naphthoylindoles

Direct Parent

Naphthoylindoles

Alternative Parents

Substituents

Naphthoylindole
Benzoylindole
1-naphthalenecarboxylic acid or derivatives
Indolecarboxylic acid derivative
N-alkylindole
Naphthalene
Indole
Aryl ketone
Morpholine
Benzenoid
Oxazinane
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Tertiary aliphatic amine
Tertiary amine
Azacycle
Oxacycle
Ether
Dialkyl ether
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.42	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	3.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.32 m³·mol⁻¹	ChemAxon
Polarizability	40.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fxx-0509000000-95304cc656158b1318c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0924000000-4a668c68fa82b36b1b79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zmr-1900000000-ff691c09e70aca534edb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0009000000-9f82b85683fe8839ce2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007a-1629000000-e547bcf01e6c636d9195	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-3941000000-fb0da89df99a1cab91a1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10110873

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzamidenafil (CHEM045967)

Structure for CHEM045967: Benzamidenafil