3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide

C13H12N4O — CID 55168275

IUPAC3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H12N4O/c1-17-6-5-15-12(17)9-16-13(18)11-4-2-3-10(7-11)8-14/h2-7H,9H2,1H3,(H,16,18)
InChIKeyBKMNEMILIQOTFT-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.22
Rot. Bonds3

About 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide

3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 55168275) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID55168275
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H12N4O/c1-17-6-5-15-12(17)9-16-13(18)11-4-2-3-10(7-11)8-14/h2-7H,9H2,1H3,(H,16,18)
InChIKeyBKMNEMILIQOTFT-UHFFFAOYSA-N
XLogP1.22
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanophenyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63235692
3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide
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2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]quinoxaline-6-carboxamide
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3-cyano-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
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4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728060
3-cyano-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 51082279
5-iodo-N-[(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 78950124
3-cyano-N-(pyridazin-3-ylmethyl)benzamide
CID 106832275
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CID 119105290

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 55168275) is 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cn1ccnc1CNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is BKMNEMILIQOTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-17-6-5-15-12(17)9-16-13(18)11-4-2-3-10(7-11)8-14/h2-7H,9H2,1H3,(H,16,18).
What are the key properties of 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide?
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 240.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 55168275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).