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

C25H23BrClN3O2 — CID 16983358

IUPAC3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
SMILESO=C(NCCCc1nc2ccccc2n1CCOc1ccccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C25H23BrClN3O2/c26-19-8-5-7-18(17-19)25(31)28-14-6-13-24-29-21-10-2-3-11-22(21)30(24)15-16-32-23-12-4-1-9-20(23)27/h1-5,7-12,17H,6,13-16H2,(H,28,31)
InChIKeyXYPOJKUCTOCENM-UHFFFAOYSA-N
MW512.84 g/mol
LogP5.89
Rot. Bonds9

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

3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983358) has the molecular formula C25H23BrClN3O2 and a molecular weight of 512.84 g/mol. Its IUPAC name is 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
PubChem CID16983358
Molecular FormulaC25H23BrClN3O2
Molecular Weight512.84 g/mol
Exact Mass511.07
IUPAC Name3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
SMILESO=C(NCCCc1nc2ccccc2n1CCOc1ccccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C25H23BrClN3O2/c26-19-8-5-7-18(17-19)25(31)28-14-6-13-24-29-21-10-2-3-11-22(21)30(24)15-16-32-23-12-4-1-9-20(23)27/h1-5,7-12,17H,6,13-16H2,(H,28,31)
InChIKeyXYPOJKUCTOCENM-UHFFFAOYSA-N
XLogP5.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 55.89
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

3-bromo-N-[2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977819
3-chloro-N-[2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977955
2-chloro-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16982726
3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990630
3-bromo-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983366
3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983370
4-bromo-N-[5-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991623
4-chloro-N-[5-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991435
3-bromo-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990669
3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990621
N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989384
3-bromo-N-[3-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16983404

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16983358) is 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is O=C(NCCCc1nc2ccccc2n1CCOc1ccccc1Cl)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
The InChIKey is XYPOJKUCTOCENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O2/c26-19-8-5-7-18(17-19)25(31)28-14-6-13-24-29-21-10-2-3-11-22(21)30(24)15-16-32-23-12-4-1-9-20(23)27/h1-5,7-12,17H,6,13-16H2,(H,28,31).
What are the key properties of 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?
3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 512.84 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).