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

C17H14ClN3O2 — CID 108923896

IUPAC3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
SMILESN#CCC(=O)NCc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClN3O2/c18-14-5-2-4-13(10-14)17(23)21-15-6-1-3-12(9-15)11-20-16(22)7-8-19/h1-6,9-10H,7,11H2,(H,20,22)(H,21,23)
InChIKeyDCHXDUFTPXMFJM-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.12
Rot. Bonds5

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

3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide (PubChem CID 108923896) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
PubChem CID108923896
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
SMILESN#CCC(=O)NCc1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClN3O2/c18-14-5-2-4-13(10-14)17(23)21-15-6-1-3-12(9-15)11-20-16(22)7-8-19/h1-6,9-10H,7,11H2,(H,20,22)(H,21,23)
InChIKeyDCHXDUFTPXMFJM-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

2-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923898
4-chloro-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]benzamide
CID 108923881
N-(3-chlorophenyl)-4-[(2-cyanoacetyl)amino]benzamide
CID 2475447
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-4-oxopentanamide
CID 108924089
2-cyano-N-[3-[[[2-(4-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924129
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922875
2-(4-chlorophenoxy)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]propanamide
CID 108923964
2-cyano-N-[3-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108924113
N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 47063751
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55868514

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide (CID 108923896) is 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide is N#CCC(=O)NCc1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide?
The InChIKey is DCHXDUFTPXMFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-14-5-2-4-13(10-14)17(23)21-15-6-1-3-12(9-15)11-20-16(22)7-8-19/h1-6,9-10H,7,11H2,(H,20,22)(H,21,23).
What are the key properties of 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide?
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]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 3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide is sourced from PubChem (CID 108923896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).