4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide

C25H23BrClN3O2 — CID 16977495

IUPAC4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cc(OCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H23BrClN3O2/c1-17-16-20(10-11-21(17)27)32-15-14-30-23-5-3-2-4-22(23)29-24(30)12-13-28-25(31)18-6-8-19(26)9-7-18/h2-11,16H,12-15H2,1H3,(H,28,31)
InChIKeyVCPVOYTWORRNAU-UHFFFAOYSA-N
MW512.84 g/mol
LogP5.81
Rot. Bonds8

About 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide

4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977495) has the molecular formula C25H23BrClN3O2 and a molecular weight of 512.84 g/mol. Its IUPAC name is 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
PubChem CID16977495
Molecular FormulaC25H23BrClN3O2
Molecular Weight512.84 g/mol
Exact Mass511.07
IUPAC Name4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cc(OCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C25H23BrClN3O2/c1-17-16-20(10-11-21(17)27)32-15-14-30-23-5-3-2-4-22(23)29-24(30)12-13-28-25(31)18-6-8-19(26)9-7-18/h2-11,16H,12-15H2,1H3,(H,28,31)
InChIKeyVCPVOYTWORRNAU-UHFFFAOYSA-N
XLogP5.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991601
4-bromo-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977496
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965970
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976607
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide
CID 16966076
N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16974992
N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
CID 16976937
N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980427
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982406
4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977588
4-methoxy-N-[2-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976738
2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977495) is 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide is Cc1cc(OCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)ccc1Cl.
What is the InChIKey of 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is VCPVOYTWORRNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O2/c1-17-16-20(10-11-21(17)27)32-15-14-30-23-5-3-2-4-22(23)29-24(30)12-13-28-25(31)18-6-8-19(26)9-7-18/h2-11,16H,12-15H2,1H3,(H,28,31).
What are the key properties of 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide?
4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 512.84 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).