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

C19H19N3O2 — CID 108923285

IUPACN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1C
InChIInChI=1S/C19H19N3O2/c1-13-3-6-16(11-14(13)2)19(24)21-12-15-4-7-17(8-5-15)22-18(23)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNJCFVQNUZXOFEL-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.09
Rot. Bonds5

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

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide (PubChem CID 108923285) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
PubChem CID108923285
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1C
InChIInChI=1S/C19H19N3O2/c1-13-3-6-16(11-14(13)2)19(24)21-12-15-4-7-17(8-5-15)22-18(23)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNJCFVQNUZXOFEL-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-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108924079
2-cyano-N-[4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923167
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 108923065
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-hydroxybenzamide
CID 108923117
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108923141
2-cyano-N-[3-(3,4-dimethylbenzoyl)phenyl]acetamide
CID 168520748
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide
CID 108923213
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
CID 108923199
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide (CID 108923285) is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2ccc(NC(=O)CC#N)cc2)cc1C.
What is the InChIKey of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
The InChIKey is NJCFVQNUZXOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-3-6-16(11-14(13)2)19(24)21-12-15-4-7-17(8-5-15)22-18(23)9-10-20/h3-8,11H,9,12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide?
N-[[4-[(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-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 108923285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).