1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole

C17H15BrCl2N2O — CID 21188782

IUPAC1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole
SMILESClc1ccc(OCc2nc3cc(Cl)ccc3n2CCCBr)cc1
InChIInChI=1S/C17H15BrCl2N2O/c18-8-1-9-22-16-7-4-13(20)10-15(16)21-17(22)11-23-14-5-2-12(19)3-6-14/h2-7,10H,1,8-9,11H2
InChIKeyZGIDAOWYVMTRNU-UHFFFAOYSA-N
MW414.13 g/mol
LogP5.71
Rot. Bonds6

About 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole

1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole (PubChem CID 21188782) has the molecular formula C17H15BrCl2N2O and a molecular weight of 414.13 g/mol. Its IUPAC name is 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole.

Molecular Properties

Compound Name1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole
PubChem CID21188782
Molecular FormulaC17H15BrCl2N2O
Molecular Weight414.13 g/mol
Exact Mass411.97
IUPAC Name1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole
SMILESClc1ccc(OCc2nc3cc(Cl)ccc3n2CCCBr)cc1
InChIInChI=1S/C17H15BrCl2N2O/c18-8-1-9-22-16-7-4-13(20)10-15(16)21-17(22)11-23-14-5-2-12(19)3-6-14/h2-7,10H,1,8-9,11H2
InChIKeyZGIDAOWYVMTRNU-UHFFFAOYSA-N
XLogP5.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.13
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole
CID 21188832
2-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 46308197
3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46309007
N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
CID 46309703
1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
CID 21188553
3-[2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
CID 21188655
5-chloro-1-(2-methoxyethyl)-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 46309158
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308883
5-chloro-2-[(4-chlorophenoxy)methyl]-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310104
1-[3-(4-chlorophenoxy)propyl]-2-[(2,4-dichlorophenoxy)methyl]benzimidazole
CID 16997224
5-chloro-1-methyl-2-(phenoxymethyl)benzimidazole
CID 46310360

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole?
The IUPAC name of 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole (CID 21188782) is 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole.
What is the SMILES notation for 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole?
The canonical SMILES for 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole is Clc1ccc(OCc2nc3cc(Cl)ccc3n2CCCBr)cc1.
What is the InChIKey of 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole?
The InChIKey is ZGIDAOWYVMTRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O/c18-8-1-9-22-16-7-4-13(20)10-15(16)21-17(22)11-23-14-5-2-12(19)3-6-14/h2-7,10H,1,8-9,11H2.
What are the key properties of 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole?
1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole has a molecular weight of 414.13 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole is sourced from PubChem (CID 21188782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).