N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide

C19H19N3O2 — CID 108924079

IUPACN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2cccc(NC(=O)CC#N)c2)cc1C
InChIInChI=1S/C19H19N3O2/c1-13-6-7-16(10-14(13)2)19(24)21-12-15-4-3-5-17(11-15)22-18(23)8-9-20/h3-7,10-11H,8,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyKBEPHHOKACXCOW-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.09
Rot. Bonds5

About N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide (PubChem CID 108924079) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
PubChem CID108924079
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2cccc(NC(=O)CC#N)c2)cc1C
InChIInChI=1S/C19H19N3O2/c1-13-6-7-16(10-14(13)2)19(24)21-12-15-4-3-5-17(11-15)22-18(23)8-9-20/h3-7,10-11H,8,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyKBEPHHOKACXCOW-UHFFFAOYSA-N
XLogP3.09
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108923285
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
CID 108923881
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
2-cyano-N-[3-(3,4-dimethylbenzoyl)phenyl]acetamide
CID 168520748
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 108924009
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
3-acetamido-N-[(3,4-dimethylphenyl)methyl]benzamide
CID 110793351
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
CID 108924063
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide (CID 108924079) is N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2cccc(NC(=O)CC#N)c2)cc1C.
What is the InChIKey of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
The InChIKey is KBEPHHOKACXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-6-7-16(10-14(13)2)19(24)21-12-15-4-3-5-17(11-15)22-18(23)8-9-20/h3-7,10-11H,8,12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide has a molecular weight of 321.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 108924079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).