3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide

C19H19ClN2O2 — CID 7499381

IUPAC3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide
SMILESCOc1ccc([C@@H](C#N)N(C(=O)CCCl)c2ccccc2C)cc1
InChIInChI=1S/C19H19ClN2O2/c1-14-5-3-4-6-17(14)22(19(23)11-12-20)18(13-21)15-7-9-16(24-2)10-8-15/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyICDGBMNRPFYTAE-GOSISDBHSA-N
MW342.83 g/mol
LogP4.23
Rot. Bonds6

About 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide

3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide (PubChem CID 7499381) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide
PubChem CID7499381
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide
SMILESCOc1ccc([C@@H](C#N)N(C(=O)CCCl)c2ccccc2C)cc1
InChIInChI=1S/C19H19ClN2O2/c1-14-5-3-4-6-17(14)22(19(23)11-12-20)18(13-21)15-7-9-16(24-2)10-8-15/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyICDGBMNRPFYTAE-GOSISDBHSA-N
XLogP4.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide
CID 3504640
2-(N-hydroxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 101024506
N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 51351092
2-(N-hydroxy-4-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 11460297
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(2-methylphenyl)butanediamide
CID 25318703
N-[cyano-(4-ethoxyphenyl)methyl]-N-methylbutanamide
CID 112510695
2-(3-methoxyphenyl)sulfanyl-N-(2-methylphenyl)-N-propan-2-ylacetamide
CID 86893364
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[1-(4-methoxyphenyl)ethyl-methylamino]acetamide
CID 87012590
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide (CID 7499381) is 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide is COc1ccc([C@@H](C#N)N(C(=O)CCCl)c2ccccc2C)cc1.
What is the InChIKey of 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide?
The InChIKey is ICDGBMNRPFYTAE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-14-5-3-4-6-17(14)22(19(23)11-12-20)18(13-21)15-7-9-16(24-2)10-8-15/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide?
3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide has a molecular weight of 342.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 7499381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).