2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one

C18H20N2O2 — CID 134853038

IUPAC2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one
SMILESC=C(Cn1cnc2ccccc21)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C18H20N2O2/c1-13(18(14(2)21)10-6-5-9-17(18)22)11-20-12-19-15-7-3-4-8-16(15)20/h3-4,7-8,12H,1,5-6,9-11H2,2H3
InChIKeyPIWBGEPTAJQCNE-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.31
Rot. Bonds4

About 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one

2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one (PubChem CID 134853038) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one
PubChem CID134853038
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one
SMILESC=C(Cn1cnc2ccccc21)C1(C(C)=O)CCCCC1=O
InChIInChI=1S/C18H20N2O2/c1-13(18(14(2)21)10-6-5-9-17(18)22)11-20-12-19-15-7-3-4-8-16(15)20/h3-4,7-8,12H,1,5-6,9-11H2,2H3
InChIKeyPIWBGEPTAJQCNE-UHFFFAOYSA-N
XLogP3.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-1H-benzimidazole
CID 563347
1-Phenylbenzimidazole deriv. 72
CID 5328471
1-(1-phenethyl-1H-1,3-benzimidazol-2-yl)-1-ethanone
CID 3748671
1-(2-phenylethyl)-1H-benzimidazole
CID 409927
(1-methyl-1H-benzimidazol-2-yl)(phenyl)methanone
CID 677925
N-(1-butylbenzimidazol-2-yl)benzamide
CID 2851364
N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]cyclohexanecarboxamide
CID 660499
2-(2-Methylbenzimidazol-1-yl)-1-phenylethanone
CID 417677
1-Benzyl-3-(2-methylprop-2-enyl)benzimidazol-1-ium chloride
CID 16239411
N-(1-benzylbenzimidazol-2-yl)propanamide
CID 867488
2-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1H-benzimidazole
CID 1303914
N,N-diethyl-1-(3-methylphenyl)benzimidazole-5-carboxamide
CID 71307876

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one?
The IUPAC name of 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one (CID 134853038) is 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one is C=C(Cn1cnc2ccccc21)C1(C(C)=O)CCCCC1=O.
What is the InChIKey of 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one?
The InChIKey is PIWBGEPTAJQCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-13(18(14(2)21)10-6-5-9-17(18)22)11-20-12-19-15-7-3-4-8-16(15)20/h3-4,7-8,12H,1,5-6,9-11H2,2H3.
What are the key properties of 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one?
2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one has a molecular weight of 296.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 134853038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).