5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine

C21H25BrClN3O — CID 58012366

IUPAC5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine
SMILESCCC(CC)c1cc(Br)cc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C21H25BrClN3O/c1-6-13(7-2)16-9-14(22)10-17-20(16)26(4)21(24-17)25-19-12(3)8-15(23)11-18(19)27-5/h8-11,13H,6-7H2,1-5H3,(H,24,25)
InChIKeyBBZNRUSUPMLTLN-UHFFFAOYSA-N
MW450.81 g/mol
LogP6.95
Rot. Bonds6

About 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine

5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine (PubChem CID 58012366) has the molecular formula C21H25BrClN3O and a molecular weight of 450.81 g/mol. Its IUPAC name is 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine
PubChem CID58012366
Molecular FormulaC21H25BrClN3O
Molecular Weight450.81 g/mol
Exact Mass449.09
IUPAC Name5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine
SMILESCCC(CC)c1cc(Br)cc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C21H25BrClN3O/c1-6-13(7-2)16-9-14(22)10-17-20(16)26(4)21(24-17)25-19-12(3)8-15(23)11-18(19)27-5/h8-11,13H,6-7H2,1-5H3,(H,24,25)
InChIKeyBBZNRUSUPMLTLN-UHFFFAOYSA-N
XLogP6.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine?
The IUPAC name of 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine (CID 58012366) is 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine.
What is the SMILES notation for 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine?
The canonical SMILES for 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine is CCC(CC)c1cc(Br)cc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12.
What is the InChIKey of 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine?
The InChIKey is BBZNRUSUPMLTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O/c1-6-13(7-2)16-9-14(22)10-17-20(16)26(4)21(24-17)25-19-12(3)8-15(23)11-18(19)27-5/h8-11,13H,6-7H2,1-5H3,(H,24,25).
What are the key properties of 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine?
5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine has a molecular weight of 450.81 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-7-pentan-3-ylbenzimidazol-2-amine is sourced from PubChem (CID 58012366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).