4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide

C18H17N3O2 — CID 168521355

IUPAC4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccc(NC(=O)CC#N)cc2)c1
InChIInChI=1S/C18H17N3O2/c1-12-9-13(2)11-16(10-12)21-18(23)14-3-5-15(6-4-14)20-17(22)7-8-19/h3-6,9-11H,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyQQMGQGZDJWFENV-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.41
Rot. Bonds4

About 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide

4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide (PubChem CID 168521355) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide
PubChem CID168521355
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccc(NC(=O)CC#N)cc2)c1
InChIInChI=1S/C18H17N3O2/c1-12-9-13(2)11-16(10-12)21-18(23)14-3-5-15(6-4-14)20-17(22)7-8-19/h3-6,9-11H,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyQQMGQGZDJWFENV-UHFFFAOYSA-N
XLogP3.41
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922528
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
N-[4-[(2-cyanoacetyl)amino]phenyl]-4-fluorobenzamide
CID 108922462
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
N-(3-acetylphenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 4846463
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049661
4-(carbamoylamino)-N-(3,5-dimethylphenyl)benzamide
CID 26016677
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447
N-(3,5-dimethylphenyl)-4-formamidobenzamide
CID 168654127
4-[(2-cyanoacetyl)amino]-N-(2,3-dimethylphenyl)benzamide
CID 168520811
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide?
The IUPAC name of 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide (CID 168521355) is 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide?
The canonical SMILES for 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide is Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)CC#N)cc2)c1.
What is the InChIKey of 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide?
The InChIKey is QQMGQGZDJWFENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-9-13(2)11-16(10-12)21-18(23)14-3-5-15(6-4-14)20-17(22)7-8-19/h3-6,9-11H,7H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide?
4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide has a molecular weight of 307.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoacetyl)amino]-N-(3,5-dimethylphenyl)benzamide is sourced from PubChem (CID 168521355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).