1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone

C17H29BrN2O — CID 163149787

IUPAC1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone
SMILESCC1N(C)C2CCCCC2N1CC(=O)C1CCC(Br)CC1
InChIInChI=1S/C17H29BrN2O/c1-12-19(2)15-5-3-4-6-16(15)20(12)11-17(21)13-7-9-14(18)10-8-13/h12-16H,3-11H2,1-2H3
InChIKeyJNRCYQUKLWVTBB-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.41
Rot. Bonds3

About 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone

1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone (PubChem CID 163149787) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone
PubChem CID163149787
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone
SMILESCC1N(C)C2CCCCC2N1CC(=O)C1CCC(Br)CC1
InChIInChI=1S/C17H29BrN2O/c1-12-19(2)15-5-3-4-6-16(15)20(12)11-17(21)13-7-9-14(18)10-8-13/h12-16H,3-11H2,1-2H3
InChIKeyJNRCYQUKLWVTBB-UHFFFAOYSA-N
XLogP3.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 163141978
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CID 118688836
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CID 104751665
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone (CID 163149787) is 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone is CC1N(C)C2CCCCC2N1CC(=O)C1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone?
The InChIKey is JNRCYQUKLWVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-12-19(2)15-5-3-4-6-16(15)20(12)11-17(21)13-7-9-14(18)10-8-13/h12-16H,3-11H2,1-2H3.
What are the key properties of 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone?
1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone has a molecular weight of 357.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohexyl)-2-(2,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl)ethanone is sourced from PubChem (CID 163149787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).