2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C19H26N2O3 — CID 99786474

IUPAC2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(CN(C(=O)CC#N)[C@@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C19H26N2O3/c1-14-6-4-5-7-16(14)21(19(22)10-11-20)13-15-8-9-17(23-2)18(12-15)24-3/h8-9,12,14,16H,4-7,10,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyVDSZHHCWVDXVEM-GDBMZVCRSA-N
MW330.43 g/mol
LogP3.52
Rot. Bonds6

About 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 99786474) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID99786474
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(CN(C(=O)CC#N)[C@@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C19H26N2O3/c1-14-6-4-5-7-16(14)21(19(22)10-11-20)13-15-8-9-17(23-2)18(12-15)24-3/h8-9,12,14,16H,4-7,10,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyVDSZHHCWVDXVEM-GDBMZVCRSA-N
XLogP3.52
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethyl-N-[(1S,2R)-2-methylcyclohexyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 97256330
4-[[cyclopropyl-[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]benzamide
CID 38371290
2-methoxy-5-[[methyl-(2-methylcyclohexyl)amino]methyl]aniline
CID 55000180
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55437900
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 102637367
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methylbutanamide
CID 19629245
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(3,4-dimethoxyphenyl)propanamide
CID 39738565
N-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-N,2-dimethylcyclohexan-1-amine
CID 106785394
N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N,2-dimethylcyclohexan-1-amine
CID 62018739
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-ethoxybenzamide
CID 22781242

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 99786474) is 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is COc1ccc(CN(C(=O)CC#N)[C@@H]2CCCC[C@H]2C)cc1OC.
What is the InChIKey of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is VDSZHHCWVDXVEM-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14-6-4-5-7-16(14)21(19(22)10-11-20)13-15-8-9-17(23-2)18(12-15)24-3/h8-9,12,14,16H,4-7,10,13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 330.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 99786474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).