2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

C16H16N4O2 — CID 126828642

IUPAC2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)NC1CCCC1
InChIInChI=1S/C16H16N4O2/c17-9-11(15(21)18-12-3-1-2-4-12)7-10-5-6-13-14(8-10)20-16(22)19-13/h5-8,12H,1-4H2,(H,18,21)(H2,19,20,22)
InChIKeyXLTVEMUVBTZNAJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.82
Rot. Bonds3

About 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (PubChem CID 126828642) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
PubChem CID126828642
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)NC1CCCC1
InChIInChI=1S/C16H16N4O2/c17-9-11(15(21)18-12-3-1-2-4-12)7-10-5-6-13-14(8-10)20-16(22)19-13/h5-8,12H,1-4H2,(H,18,21)(H2,19,20,22)
InChIKeyXLTVEMUVBTZNAJ-UHFFFAOYSA-N
XLogP1.82
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 5105175
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
2-cyano-N-cyclohexyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 4246307
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 801668
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198831
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
2-cyano-N-cyclohexyl-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 3674797

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (CID 126828642) is 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is N#CC(=Cc1ccc2[nH]c(=O)[nH]c2c1)C(=O)NC1CCCC1.
What is the InChIKey of 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The InChIKey is XLTVEMUVBTZNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-9-11(15(21)18-12-3-1-2-4-12)7-10-5-6-13-14(8-10)20-16(22)19-13/h5-8,12H,1-4H2,(H,18,21)(H2,19,20,22).
What are the key properties of 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclopentyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 126828642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).