4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

C24H21BrClN3O2 — CID 17009226

IUPAC4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc2ccccc2n1CCCOc1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrClN3O2/c25-18-12-10-17(11-13-18)24(30)27-16-23-28-20-7-2-3-8-21(20)29(23)14-5-15-31-22-9-4-1-6-19(22)26/h1-4,6-13H,5,14-16H2,(H,27,30)
InChIKeyORYBKLFAWZJUIG-UHFFFAOYSA-N
MW498.81 g/mol
LogP5.85
Rot. Bonds8

About 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17009226) has the molecular formula C24H21BrClN3O2 and a molecular weight of 498.81 g/mol. Its IUPAC name is 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17009226
Molecular FormulaC24H21BrClN3O2
Molecular Weight498.81 g/mol
Exact Mass497.05
IUPAC Name4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1nc2ccccc2n1CCCOc1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C24H21BrClN3O2/c25-18-12-10-17(11-13-18)24(30)27-16-23-28-20-7-2-3-8-21(20)29(23)14-5-15-31-22-9-4-1-6-19(22)26/h1-4,6-13H,5,14-16H2,(H,27,30)
InChIKeyORYBKLFAWZJUIG-UHFFFAOYSA-N
XLogP5.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 55.85
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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Related Compounds

4-bromo-N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009200
4-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17009240
4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991623
N-[[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965641
4-bromo-N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009252
4-bromo-N-[[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009197
4-bromo-N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009198
4-bromo-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17009251
4-bromo-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17009267
N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007021
4-bromo-N-[[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009190
4-bromo-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009417

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (CID 17009226) is 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is O=C(NCc1nc2ccccc2n1CCCOc1ccccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is ORYBKLFAWZJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O2/c25-18-12-10-17(11-13-18)24(30)27-16-23-28-20-7-2-3-8-21(20)29(23)14-5-15-31-22-9-4-1-6-19(22)26/h1-4,6-13H,5,14-16H2,(H,27,30).
What are the key properties of 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 498.81 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17009226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).