N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide

C12H12N4O — CID 115173212

IUPACN-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
SMILESCN(Cc1ccc2nc[nH]c2c1)C(=O)CC#N
InChIInChI=1S/C12H12N4O/c1-16(12(17)4-5-13)7-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,8H,4,7H2,1H3,(H,14,15)
InChIKeyXUIWHGPXGHRPJP-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.43
Rot. Bonds3

About N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide

N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide (PubChem CID 115173212) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
PubChem CID115173212
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC NameN-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
SMILESCN(Cc1ccc2nc[nH]c2c1)C(=O)CC#N
InChIInChI=1S/C12H12N4O/c1-16(12(17)4-5-13)7-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,8H,4,7H2,1H3,(H,14,15)
InChIKeyXUIWHGPXGHRPJP-UHFFFAOYSA-N
XLogP1.43
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide
CID 115173373
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
N-(3H-benzimidazol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165772
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
3-amino-N-(3H-benzimidazol-5-ylmethyl)-N-methylcyclobutane-1-carboxamide
CID 115161615
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
CID 115217708
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066
2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
CID 115131027
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173178

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide?
The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide (CID 115173212) is N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide.
What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide?
The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide is CN(Cc1ccc2nc[nH]c2c1)C(=O)CC#N.
What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide?
The InChIKey is XUIWHGPXGHRPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16(12(17)4-5-13)7-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,8H,4,7H2,1H3,(H,14,15).
What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide?
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide has a molecular weight of 228.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide is sourced from PubChem (CID 115173212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).