3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline

C34H29N3O — CID 157458415

IUPAC3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline
SMILESCc1ccc(-c2ccccc2)cc1N.Cc1ccc(-c2ccccc2)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H16N2O.C13H13N/c1-15-10-11-18(17-7-3-2-4-8-17)13-20(15)23-21(24)19-9-5-6-16(12-19)14-22;1-10-7-8-12(9-13(10)14)11-5-3-2-4-6-11/h2-13H,1H3,(H,23,24);2-9H,14H2,1H3
InChIKeyBTQFDSZYQXWRKR-UHFFFAOYSA-N
MW495.63 g/mol
LogP8.03
Rot. Bonds4

About 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline

3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline (PubChem CID 157458415) has the molecular formula C34H29N3O and a molecular weight of 495.63 g/mol. Its IUPAC name is 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline.

Molecular Properties

Compound Name3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline
PubChem CID157458415
Molecular FormulaC34H29N3O
Molecular Weight495.63 g/mol
Exact Mass495.23
IUPAC Name3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline
SMILESCc1ccc(-c2ccccc2)cc1N.Cc1ccc(-c2ccccc2)cc1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C21H16N2O.C13H13N/c1-15-10-11-18(17-7-3-2-4-8-17)13-20(15)23-21(24)19-9-5-6-16(12-19)14-22;1-10-7-8-12(9-13(10)14)11-5-3-2-4-6-11/h2-13H,1H3,(H,23,24);2-9H,14H2,1H3
InChIKeyBTQFDSZYQXWRKR-UHFFFAOYSA-N
XLogP8.03
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-cyano-N-(2-iodophenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline?
The IUPAC name of 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline (CID 157458415) is 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline.
What is the SMILES notation for 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline?
The canonical SMILES for 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline is Cc1ccc(-c2ccccc2)cc1N.Cc1ccc(-c2ccccc2)cc1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline?
The InChIKey is BTQFDSZYQXWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O.C13H13N/c1-15-10-11-18(17-7-3-2-4-8-17)13-20(15)23-21(24)19-9-5-6-16(12-19)14-22;1-10-7-8-12(9-13(10)14)11-5-3-2-4-6-11/h2-13H,1H3,(H,23,24);2-9H,14H2,1H3.
What are the key properties of 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline?
3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline has a molecular weight of 495.63 g/mol, XLogP of 8.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-methyl-5-phenylphenyl)benzamide;2-methyl-5-phenylaniline is sourced from PubChem (CID 157458415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).