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

C27H28BrN3O2 — CID 16977588

IUPAC4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1ccc(OCCCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O2/c1-20-8-14-23(15-9-20)33-19-5-4-18-31-25-7-3-2-6-24(25)30-26(31)16-17-29-27(32)21-10-12-22(28)13-11-21/h2-3,6-15H,4-5,16-19H2,1H3,(H,29,32)
InChIKeyCXCGSVDVZKCHDL-UHFFFAOYSA-N
MW506.44 g/mol
LogP5.94
Rot. Bonds10

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

4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977588) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
PubChem CID16977588
Molecular FormulaC27H28BrN3O2
Molecular Weight506.44 g/mol
Exact Mass505.14
IUPAC Name4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1ccc(OCCCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O2/c1-20-8-14-23(15-9-20)33-19-5-4-18-31-25-7-3-2-6-24(25)30-26(31)16-17-29-27(32)21-10-12-22(28)13-11-21/h2-3,6-15H,4-5,16-19H2,1H3,(H,29,32)
InChIKeyCXCGSVDVZKCHDL-UHFFFAOYSA-N
XLogP5.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.94
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-methyl-N-[2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976598
N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976624
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602
4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977526
4-bromo-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977496
4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16984372
4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991626
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976607
4-chloro-N-[2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977241
4-methyl-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991935
4-bromo-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16984820
4-methoxy-N-[2-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976738

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977588) is 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is Cc1ccc(OCCCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is CXCGSVDVZKCHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c1-20-8-14-23(15-9-20)33-19-5-4-18-31-25-7-3-2-6-24(25)30-26(31)16-17-29-27(32)21-10-12-22(28)13-11-21/h2-3,6-15H,4-5,16-19H2,1H3,(H,29,32).
What are the key properties of 4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
4-bromo-N-[2-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 506.44 g/mol, XLogP of 5.94, 10 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-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).