ContaminantDB: Ambasilide

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:28:42 UTC

Update Date

2026-04-06 10:57:45 UTC

Accession Number

CHEM020832

Identification

Common Name

Ambasilide

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ambasilide	MeSH
3-(4-Aminobenzoyl)-7-benzyl-3,7-diazabicyclo(3.3.1)nonane	MeSH

Chemical Formula

C₂₁H₂₅N₃O

Average Molecular Mass

335.451 g/mol

Monoisotopic Mass

335.200 g/mol

CAS Registry Number

83991-25-7

IUPAC Name

4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl}aniline

Traditional Name

4-{7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl}aniline

SMILES

NC1=CC=C(C=C1)C(=O)N1CC2CC(CN(CC3=CC=CC=C3)C2)C1

InChI Identifier

InChI=1S/C21H25N3O/c22-20-8-6-19(7-9-20)21(25)24-14-17-10-18(15-24)13-23(12-17)11-16-4-2-1-3-5-16/h1-9,17-18H,10-15,22H2

InChI Key

DLNAKYFPFYUBDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-benzoylpiperidines

Alternative Parents

Substituents

N-benzoylpiperidine
Benzylpiperidine
N-benzylpiperidine
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Benzylamine
Aniline or substituted anilines
Phenylmethylamine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
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	0.12 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.18	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.45 m³·mol⁻¹	ChemAxon
Polarizability	37.63 Å³	ChemAxon
Number of Rings	4	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	splash10-00ku-3109000000-b397c2d7290ecd180f0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9413000000-a74a62dbd07a1d69eb45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-81b11231621b958f3a57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0019000000-ee47a7189298324073c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-2179000000-f329448a864b523fb265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-5930000000-80f0949f94c446a4f176	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

71270

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

Ambasilide (CHEM020832)

Structure for CHEM020832: Ambasilide