3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide

C22H18N2O — CID 8797978

IUPAC3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc([C@@H](NC(=O)c2cccc(C#N)c2)c2ccccc2)cc1
InChIInChI=1S/C22H18N2O/c1-16-10-12-19(13-11-16)21(18-7-3-2-4-8-18)24-22(25)20-9-5-6-17(14-20)15-23/h2-14,21H,1H3,(H,24,25)/t21-/m0/s1
InChIKeyFIYIVUYPCCOFDG-NRFANRHFSA-N
MW326.40 g/mol
LogP4.39
Rot. Bonds4

About 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide

3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide (PubChem CID 8797978) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
PubChem CID8797978
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc([C@@H](NC(=O)c2cccc(C#N)c2)c2ccccc2)cc1
InChIInChI=1S/C22H18N2O/c1-16-10-12-19(13-11-16)21(18-7-3-2-4-8-18)24-22(25)20-9-5-6-17(14-20)15-23/h2-14,21H,1H3,(H,24,25)/t21-/m0/s1
InChIKeyFIYIVUYPCCOFDG-NRFANRHFSA-N
XLogP4.39
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937133
3-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956050
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-(1-naphthalen-2-ylethyl)benzamide
CID 4824219
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
3-cyano-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 7899681
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 28576591

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
The IUPAC name of 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide (CID 8797978) is 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
The canonical SMILES for 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide is Cc1ccc([C@@H](NC(=O)c2cccc(C#N)c2)c2ccccc2)cc1.
What is the InChIKey of 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
The InChIKey is FIYIVUYPCCOFDG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18N2O/c1-16-10-12-19(13-11-16)21(18-7-3-2-4-8-18)24-22(25)20-9-5-6-17(14-20)15-23/h2-14,21H,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide?
3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide has a molecular weight of 326.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide is sourced from PubChem (CID 8797978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).