Mrv0541 02241217382D          

 15 15  0  0  0  0            999 V2000
   -0.7131   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005636

> <DATABASE_NAME>
chemdb

> <SMILES>
CCNC(=O)C1CC(C)CCC1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)

> <INCHI_KEY>
VUNOFAIHSALQQH-UHFFFAOYSA-N

> <FORMULA>
C13H25NO

> <MOLECULAR_WEIGHT>
211.3437

> <EXACT_MASS>
211.193614427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.115429721210816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.9693238639999997

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.453944065604716

> <JCHEM_PKA_STRONGEST_BASIC>
1.234485132756193

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
63.5602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl menthane carboxamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-ETHYL-2-ISOPROPYL-5-METHYLCYCLOHEXANE CARBOXAMIDE

> <CAS>
39711-79-0

> <SYNONYMS>
Ethyl menthane carboxamide; Ethyl Menthane Carboxamide; N-Ethyl-4-menthane-3-carboxamide; N-ethyl-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide

$$$$