3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide

C26H38BrN3O — CID 155556684

IUPAC3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide
SMILESCCC1CCC(c2nc3c(Br)cccc3n2CCC(=O)N(CC)C2CCCCC2)CC1
InChIInChI=1S/C26H38BrN3O/c1-3-19-13-15-20(16-14-19)26-28-25-22(27)11-8-12-23(25)30(26)18-17-24(31)29(4-2)21-9-6-5-7-10-21/h8,11-12,19-21H,3-7,9-10,13-18H2,1-2H3
InChIKeyARPWNHNLLNTFLV-UHFFFAOYSA-N
MW488.51 g/mol
LogP7.05
Rot. Bonds7

About 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide

3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide (PubChem CID 155556684) has the molecular formula C26H38BrN3O and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide
PubChem CID155556684
Molecular FormulaC26H38BrN3O
Molecular Weight488.51 g/mol
Exact Mass487.22
IUPAC Name3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide
SMILESCCC1CCC(c2nc3c(Br)cccc3n2CCC(=O)N(CC)C2CCCCC2)CC1
InChIInChI=1S/C26H38BrN3O/c1-3-19-13-15-20(16-14-19)26-28-25-22(27)11-8-12-23(25)30(26)18-17-24(31)29(4-2)21-9-6-5-7-10-21/h8,11-12,19-21H,3-7,9-10,13-18H2,1-2H3
InChIKeyARPWNHNLLNTFLV-UHFFFAOYSA-N
XLogP7.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide?
The IUPAC name of 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide (CID 155556684) is 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide.
What is the SMILES notation for 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide?
The canonical SMILES for 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide is CCC1CCC(c2nc3c(Br)cccc3n2CCC(=O)N(CC)C2CCCCC2)CC1.
What is the InChIKey of 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide?
The InChIKey is ARPWNHNLLNTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN3O/c1-3-19-13-15-20(16-14-19)26-28-25-22(27)11-8-12-23(25)30(26)18-17-24(31)29(4-2)21-9-6-5-7-10-21/h8,11-12,19-21H,3-7,9-10,13-18H2,1-2H3.
What are the key properties of 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide?
3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide has a molecular weight of 488.51 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(4-ethylcyclohexyl)benzimidazol-1-yl]-N-cyclohexyl-N-ethylpropanamide is sourced from PubChem (CID 155556684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).