cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide

C17H20N2O2 — CID 97249814

IUPACcis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)N(C)Cc2ccc(C#N)cc2)CCC1=O
InChIInChI=1S/C17H20N2O2/c1-12-9-15(7-8-16(12)20)17(21)19(2)11-14-5-3-13(10-18)4-6-14/h3-6,12,15H,7-9,11H2,1-2H3/t12-,15+/m1/s1
InChIKeyARQJBUWHEMVLMS-DOMZBBRYSA-N
MW284.36 g/mol
LogP2.52
Rot. Bonds3

About cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide

cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide (PubChem CID 97249814) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide
PubChem CID97249814
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namecis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)N(C)Cc2ccc(C#N)cc2)CCC1=O
InChIInChI=1S/C17H20N2O2/c1-12-9-15(7-8-16(12)20)17(21)19(2)11-14-5-3-13(10-18)4-6-14/h3-6,12,15H,7-9,11H2,1-2H3/t12-,15+/m1/s1
InChIKeyARQJBUWHEMVLMS-DOMZBBRYSA-N
XLogP2.52
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54871079
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
trans-(1R,3R)-N-benzyl-3-methyl-4-oxo-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 97248670
1-(4-bromobenzoyl)-N-[(4-cyanophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 39859932
N-[(4-cyanophenyl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134004257
N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide
CID 107435093
cis-(1S,3R)-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide
CID 129344853
N-[(4-cyanophenyl)methyl]-1-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134004309
3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 154832958
N-[(4-ethylphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630877
N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134054803
(2S,4S)-N,2-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 120618816

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide (CID 97249814) is cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide is C[C@@H]1C[C@@H](C(=O)N(C)Cc2ccc(C#N)cc2)CCC1=O.
What is the InChIKey of cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide?
The InChIKey is ARQJBUWHEMVLMS-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-9-15(7-8-16(12)20)17(21)19(2)11-14-5-3-13(10-18)4-6-14/h3-6,12,15H,7-9,11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide?
cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 97249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).