(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one

C17H20N2O — CID 23643238

IUPAC(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
SMILESCn1c(C(=O)/C=C/C2CCCCC2)nc2ccccc21
InChIInChI=1S/C17H20N2O/c1-19-15-10-6-5-9-14(15)18-17(19)16(20)12-11-13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3/b12-11+
InChIKeyIWNPDFGPTRGEKZ-VAWYXSNFSA-N
MW268.36 g/mol
LogP3.89
Rot. Bonds3

About (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one

(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one (PubChem CID 23643238) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
PubChem CID23643238
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
SMILESCn1c(C(=O)/C=C/C2CCCCC2)nc2ccccc21
InChIInChI=1S/C17H20N2O/c1-19-15-10-6-5-9-14(15)18-17(19)16(20)12-11-13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3/b12-11+
InChIKeyIWNPDFGPTRGEKZ-VAWYXSNFSA-N
XLogP3.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 5469982
(1-methylbenzimidazol-2-yl)-piperidin-1-ylmethanone
CID 110469012
1-cyclopentyl-2-(1-methylbenzimidazol-2-yl)ethanone
CID 79753927
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
(E)-3-(4-methoxy-2-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 177248548
(E)-3-(2-methoxy-4-pyridinyl)-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one
CID 177248551
1-cycloheptyl-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 115782360
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
(Z)-4-[cyclohexyl(methyl)amino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678667
3-[(1S)-cyclohex-3-en-1-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 729258
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone
CID 139905684
[1-[(E)-3-cyclohexylprop-2-enyl]benzimidazol-2-yl]methanol
CID 134948990

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one (CID 23643238) is (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one is Cn1c(C(=O)/C=C/C2CCCCC2)nc2ccccc21.
What is the InChIKey of (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
The InChIKey is IWNPDFGPTRGEKZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H20N2O/c1-19-15-10-6-5-9-14(15)18-17(19)16(20)12-11-13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3/b12-11+.
What are the key properties of (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one?
(E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one has a molecular weight of 268.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-1-(1-methylbenzimidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 23643238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).