3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide

C13H14N4O2 — CID 115173887

IUPAC3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
SMILESCN(Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)CCC#N
InChIInChI=1S/C13H14N4O2/c1-17(12(18)3-2-6-14)8-9-4-5-10-11(7-9)16-13(19)15-10/h4-5,7H,2-3,8H2,1H3,(H2,15,16,19)
InChIKeyCEBKCUCPKQIKGV-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.12
Rot. Bonds4

About 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide

3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide (PubChem CID 115173887) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
PubChem CID115173887
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
SMILESCN(Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)CCC#N
InChIInChI=1S/C13H14N4O2/c1-17(12(18)3-2-6-14)8-9-4-5-10-11(7-9)16-13(19)15-10/h4-5,7H,2-3,8H2,1H3,(H2,15,16,19)
InChIKeyCEBKCUCPKQIKGV-UHFFFAOYSA-N
XLogP1.12
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
CID 94692251
3-cyano-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 94688472
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 111663080
2,2-dimethyl-3-[methyl-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]amino]propanenitrile
CID 115234145
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide
CID 117043544
2-chloro-N-methyl-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]acetamide
CID 115162212
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 56782403
methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
CID 22745227
4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
CID 115231960
3-cyano-N-[(2,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 94697067
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide?
The IUPAC name of 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide (CID 115173887) is 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide.
What is the SMILES notation for 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide?
The canonical SMILES for 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide is CN(Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)CCC#N.
What is the InChIKey of 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide?
The InChIKey is CEBKCUCPKQIKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-17(12(18)3-2-6-14)8-9-4-5-10-11(7-9)16-13(19)15-10/h4-5,7H,2-3,8H2,1H3,(H2,15,16,19).
What are the key properties of 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide?
3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide has a molecular weight of 258.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide is sourced from PubChem (CID 115173887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).