N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine

C24H23BrClN3O — CID 69245441

IUPACN-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine
SMILESCCCCOc1ccc(-n2c(NCc3ccc(Br)cc3)nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H23BrClN3O/c1-2-3-14-30-21-11-9-20(10-12-21)29-23-13-8-19(26)15-22(23)28-24(29)27-16-17-4-6-18(25)7-5-17/h4-13,15H,2-3,14,16H2,1H3,(H,27,28)
InChIKeyZNVDDILXAUHYTF-UHFFFAOYSA-N
MW484.83 g/mol
LogP7.23
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine

N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine (PubChem CID 69245441) has the molecular formula C24H23BrClN3O and a molecular weight of 484.83 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine
PubChem CID69245441
Molecular FormulaC24H23BrClN3O
Molecular Weight484.83 g/mol
Exact Mass483.07
IUPAC NameN-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine
SMILESCCCCOc1ccc(-n2c(NCc3ccc(Br)cc3)nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H23BrClN3O/c1-2-3-14-30-21-11-9-20(10-12-21)29-23-13-8-19(26)15-22(23)28-24(29)27-16-17-4-6-18(25)7-5-17/h4-13,15H,2-3,14,16H2,1H3,(H,27,28)
InChIKeyZNVDDILXAUHYTF-UHFFFAOYSA-N
XLogP7.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.83
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine (CID 69245441) is N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine is CCCCOc1ccc(-n2c(NCc3ccc(Br)cc3)nc3cc(Cl)ccc32)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine?
The InChIKey is ZNVDDILXAUHYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN3O/c1-2-3-14-30-21-11-9-20(10-12-21)29-23-13-8-19(26)15-22(23)28-24(29)27-16-17-4-6-18(25)7-5-17/h4-13,15H,2-3,14,16H2,1H3,(H,27,28).
What are the key properties of N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine?
N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine has a molecular weight of 484.83 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-(4-butoxyphenyl)-5-chlorobenzimidazol-2-amine is sourced from PubChem (CID 69245441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).