4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide

C17H14ClN3O2 — CID 108923881

IUPAC4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H14ClN3O2/c18-14-6-4-13(5-7-14)17(23)20-11-12-2-1-3-15(10-12)21-16(22)8-9-19/h1-7,10H,8,11H2,(H,20,23)(H,21,22)
InChIKeyYXSAGMRPLZMPAE-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide

4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide (PubChem CID 108923881) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
PubChem CID108923881
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
SMILESN#CCC(=O)Nc1cccc(CNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H14ClN3O2/c18-14-6-4-13(5-7-14)17(23)20-11-12-2-1-3-15(10-12)21-16(22)8-9-19/h1-7,10H,8,11H2,(H,20,23)(H,21,22)
InChIKeyYXSAGMRPLZMPAE-UHFFFAOYSA-N
XLogP3.12
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-pyrrol-1-ylbenzamide
CID 108924009
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108924079
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-2,3,4-trifluorobenzamide
CID 108924063
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
2-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923898
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]pyrazine-2-carboxamide
CID 108924075
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide (CID 108923881) is 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide is N#CCC(=O)Nc1cccc(CNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide?
The InChIKey is YXSAGMRPLZMPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-14-6-4-13(5-7-14)17(23)20-11-12-2-1-3-15(10-12)21-16(22)8-9-19/h1-7,10H,8,11H2,(H,20,23)(H,21,22).
What are the key properties of 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide?
4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide has a molecular weight of 327.77 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide is sourced from PubChem (CID 108923881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).