4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one

C16H18N2O — CID 83262167

IUPAC4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one
SMILESCCn1c(CC2=CCC(=O)CC2)nc2ccccc21
InChIInChI=1S/C16H18N2O/c1-2-18-15-6-4-3-5-14(15)17-16(18)11-12-7-9-13(19)10-8-12/h3-7H,2,8-11H2,1H3
InChIKeyABGXKWXSIQUFCC-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.28
Rot. Bonds3

About 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one

4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one (PubChem CID 83262167) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one
PubChem CID83262167
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one
SMILESCCn1c(CC2=CCC(=O)CC2)nc2ccccc21
InChIInChI=1S/C16H18N2O/c1-2-18-15-6-4-3-5-14(15)17-16(18)11-12-7-9-13(19)10-8-12/h3-7H,2,8-11H2,1H3
InChIKeyABGXKWXSIQUFCC-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 43142753
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2-(1-ethylbenzimidazol-2-yl)acetaldehyde
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CID 59065201
CID 59065201
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3-[(1-ethylbenzimidazol-2-yl)methyl]furan-2-carbaldehyde
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1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
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ethane;2-(1-ethylbenzimidazol-2-yl)ethanol
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(1-ethylbenzimidazol-2-yl)methylhydrazine
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1-ethyl-2-pentylbenzimidazole
CID 3463966

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one (CID 83262167) is 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one is CCn1c(CC2=CCC(=O)CC2)nc2ccccc21.
What is the InChIKey of 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one?
The InChIKey is ABGXKWXSIQUFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-18-15-6-4-3-5-14(15)17-16(18)11-12-7-9-13(19)10-8-12/h3-7H,2,8-11H2,1H3.
What are the key properties of 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one?
4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylbenzimidazol-2-yl)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 83262167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).