1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide

C23H24BrN3O — CID 4108753

IUPAC1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NCCC3=CCCCC3)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O/c1-16-26-21-15-18(23(28)25-14-13-17-5-3-2-4-6-17)7-12-22(21)27(16)20-10-8-19(24)9-11-20/h5,7-12,15H,2-4,6,13-14H2,1H3,(H,25,28)
InChIKeyCWFBGIZPPACLGM-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.72
Rot. Bonds5

About 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide

1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide (PubChem CID 4108753) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide
PubChem CID4108753
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NCCC3=CCCCC3)ccc2n1-c1ccc(Br)cc1
InChIInChI=1S/C23H24BrN3O/c1-16-26-21-15-18(23(28)25-14-13-17-5-3-2-4-6-17)7-12-22(21)27(16)20-10-8-19(24)9-11-20/h5,7-12,15H,2-4,6,13-14H2,1H3,(H,25,28)
InChIKeyCWFBGIZPPACLGM-UHFFFAOYSA-N
XLogP5.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide (CID 4108753) is 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)NCCC3=CCCCC3)ccc2n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide?
The InChIKey is CWFBGIZPPACLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-16-26-21-15-18(23(28)25-14-13-17-5-3-2-4-6-17)7-12-22(21)27(16)20-10-8-19(24)9-11-20/h5,7-12,15H,2-4,6,13-14H2,1H3,(H,25,28).
What are the key properties of 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide?
1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide has a molecular weight of 438.37 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 4108753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).