N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide

C13H14N4O — CID 115173373

IUPACN-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide
SMILESCN(CCc1ccc2nc[nH]c2c1)C(=O)CC#N
InChIInChI=1S/C13H14N4O/c1-17(13(18)4-6-14)7-5-10-2-3-11-12(8-10)16-9-15-11/h2-3,8-9H,4-5,7H2,1H3,(H,15,16)
InChIKeyRQLQLQILAIXBEQ-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.48
Rot. Bonds4

About N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide

N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide (PubChem CID 115173373) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide
PubChem CID115173373
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC NameN-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide
SMILESCN(CCc1ccc2nc[nH]c2c1)C(=O)CC#N
InChIInChI=1S/C13H14N4O/c1-17(13(18)4-6-14)7-5-10-2-3-11-12(8-10)16-9-15-11/h2-3,8-9H,4-5,7H2,1H3,(H,15,16)
InChIKeyRQLQLQILAIXBEQ-UHFFFAOYSA-N
XLogP1.48
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212
4-amino-N-[2-(3H-benzimidazol-5-yl)ethyl]-N-methylbutanamide
CID 115155498
N'-[2-(3H-benzimidazol-5-yl)ethyl]-N'-methyloxamide
CID 115192241
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
CID 115224401
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
N-[2-(3-bromophenyl)ethyl]-2-cyano-N-methylacetamide
CID 82134700
4-(3H-benzimidazol-5-yl)-N',N'-dimethylbutanehydrazide
CID 116847733
2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
CID 115131027

Frequently Asked Questions

What is the IUPAC name of N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide?
The IUPAC name of N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide (CID 115173373) is N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide.
What is the SMILES notation for N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide?
The canonical SMILES for N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide is CN(CCc1ccc2nc[nH]c2c1)C(=O)CC#N.
What is the InChIKey of N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide?
The InChIKey is RQLQLQILAIXBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-17(13(18)4-6-14)7-5-10-2-3-11-12(8-10)16-9-15-11/h2-3,8-9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide?
N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide has a molecular weight of 242.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide is sourced from PubChem (CID 115173373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).