4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide

C18H13N3O2 — CID 170943860

IUPAC4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
SMILESN#CCC(=O)c1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13N3O2/c19-10-9-17(22)15-5-7-16(8-6-15)18(23)21-12-14-3-1-13(11-20)2-4-14/h1-8H,9,12H2,(H,21,23)
InChIKeyGJRDSFPIIOSQNF-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.58
Rot. Bonds5

About 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide

4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide (PubChem CID 170943860) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
PubChem CID170943860
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
SMILESN#CCC(=O)c1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13N3O2/c19-10-9-17(22)15-5-7-16(8-6-15)18(23)21-12-14-3-1-13(11-20)2-4-14/h1-8H,9,12H2,(H,21,23)
InChIKeyGJRDSFPIIOSQNF-UHFFFAOYSA-N
XLogP2.58
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
N-[(4-cyanophenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 134035332
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
4-cyano-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]benzamide
CID 30380859
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191
N-[(4-cyanophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110473207
3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide
CID 103722004
4-[(carbamoylamino)methyl]-N-(4-cyanophenyl)benzamide
CID 35614200

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide?
The IUPAC name of 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide (CID 170943860) is 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide.
What is the SMILES notation for 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide?
The canonical SMILES for 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide is N#CCC(=O)c1ccc(C(=O)NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide?
The InChIKey is GJRDSFPIIOSQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c19-10-9-17(22)15-5-7-16(8-6-15)18(23)21-12-14-3-1-13(11-20)2-4-14/h1-8H,9,12H2,(H,21,23).
What are the key properties of 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide?
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide has a molecular weight of 303.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide is sourced from PubChem (CID 170943860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).