2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide

C18H17N3O2 — CID 168520890

IUPAC2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2ccccc2NC(=O)CC#N)c1
InChIInChI=1S/C18H17N3O2/c1-13-5-4-6-14(11-13)12-20-18(23)15-7-2-3-8-16(15)21-17(22)9-10-19/h2-8,11H,9,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyIHSCZEJATABUPM-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.78
Rot. Bonds5

About 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide

2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide (PubChem CID 168520890) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide
PubChem CID168520890
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2ccccc2NC(=O)CC#N)c1
InChIInChI=1S/C18H17N3O2/c1-13-5-4-6-14(11-13)12-20-18(23)15-7-2-3-8-16(15)21-17(22)9-10-19/h2-8,11H,9,12H2,1H3,(H,20,23)(H,21,22)
InChIKeyIHSCZEJATABUPM-UHFFFAOYSA-N
XLogP2.78
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923722
N-[(3-methylphenyl)methyl]-2-(propan-2-ylamino)benzamide
CID 63107843
N-[(3-methylphenyl)methyl]-2-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]benzamide
CID 50969408
N-benzyl-2-[[2-(2,5-dimethylphenyl)acetyl]amino]benzamide
CID 92646177
2-[(2-cyanoacetyl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 168521320
N-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 50949083
(3R)-N-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 95119935
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
2-(2,3-dihydroxypropylamino)-N-[(3-methylphenyl)methyl]benzamide
CID 168597571
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
4-N-(2-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046884
2-[(2-cyanoacetyl)amino]-N-[3-(dimethylamino)propyl]benzamide
CID 168521609

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide?
The IUPAC name of 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide (CID 168520890) is 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide is Cc1cccc(CNC(=O)c2ccccc2NC(=O)CC#N)c1.
What is the InChIKey of 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide?
The InChIKey is IHSCZEJATABUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-5-4-6-14(11-13)12-20-18(23)15-7-2-3-8-16(15)21-17(22)9-10-19/h2-8,11H,9,12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide?
2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide has a molecular weight of 307.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 168520890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).