3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide

C18H17ClN2O2 — CID 3504640

IUPAC3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(N(C(=O)CCCl)C(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H17ClN2O2/c1-23-16-9-7-15(8-10-16)21(18(22)11-12-19)17(13-20)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyOMECQIRTYCIZSI-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.92
Rot. Bonds6

About 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide

3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 3504640) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide
PubChem CID3504640
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(N(C(=O)CCCl)C(C#N)c2ccccc2)cc1
InChIInChI=1S/C18H17ClN2O2/c1-23-16-9-7-15(8-10-16)21(18(22)11-12-19)17(13-20)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyOMECQIRTYCIZSI-UHFFFAOYSA-N
XLogP3.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.92
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-[(S)-cyano-(4-methoxyphenyl)methyl]-N-(2-methylphenyl)propanamide
CID 7499381
N-[cyano(phenyl)methyl]-N-[2-[[cyano(phenyl)methyl]-(4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 51351092
2-(N-hydroxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 101024506
2-cyano-N-(4-methoxyphenyl)-N-methyl-2-phenylacetamide
CID 62879005
2-(N-hydroxy-4-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 11460297
3-(4-methoxyphenyl)-N-phenyl-N-propan-2-ylpropanamide
CID 87009451
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
4-methoxy-N-phenyl-N-[(1S)-1-phenylethyl]benzamide
CID 162689980
methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate
CID 70676990
N-[(2R)-but-3-en-2-yl]-N-(4-methoxyphenyl)benzamide
CID 12035937

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide (CID 3504640) is 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(N(C(=O)CCCl)C(C#N)c2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is OMECQIRTYCIZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-23-16-9-7-15(8-10-16)21(18(22)11-12-19)17(13-20)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3.
What are the key properties of 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide?
3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 328.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[cyano(phenyl)methyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 3504640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).