4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

C28H30BrN3O2 — CID 17009407

IUPAC4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cccc(OCCCCn2c(C(C)NC(=O)c3ccc(Br)cc3)nc3ccccc32)c1C
InChIInChI=1S/C28H30BrN3O2/c1-19-9-8-12-26(20(19)2)34-18-7-6-17-32-25-11-5-4-10-24(25)31-27(32)21(3)30-28(33)22-13-15-23(29)16-14-22/h4-5,8-16,21H,6-7,17-18H2,1-3H3,(H,30,33)
InChIKeyZZXNOJCWCRHNMS-UHFFFAOYSA-N
MW520.47 g/mol
LogP6.77
Rot. Bonds9

About 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17009407) has the molecular formula C28H30BrN3O2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
PubChem CID17009407
Molecular FormulaC28H30BrN3O2
Molecular Weight520.47 g/mol
Exact Mass519.15
IUPAC Name4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cccc(OCCCCn2c(C(C)NC(=O)c3ccc(Br)cc3)nc3ccccc32)c1C
InChIInChI=1S/C28H30BrN3O2/c1-19-9-8-12-26(20(19)2)34-18-7-6-17-32-25-11-5-4-10-24(25)31-27(32)21(3)30-28(33)22-13-15-23(29)16-14-22/h4-5,8-16,21H,6-7,17-18H2,1-3H3,(H,30,33)
InChIKeyZZXNOJCWCRHNMS-UHFFFAOYSA-N
XLogP6.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.47
LogP ≤ 56.77
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-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009417
N-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967407
4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009411
4-methoxy-N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009690
N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969257
N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16967274
4-bromo-N-[1-(1-octylbenzimidazol-2-yl)ethyl]benzamide
CID 17009314
4-chloro-N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009562
N-[1-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16967268
N-[1-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-methoxybenzamide
CID 17010137
4-bromo-N-[[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009190
4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009403

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 17009407) is 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is Cc1cccc(OCCCCn2c(C(C)NC(=O)c3ccc(Br)cc3)nc3ccccc32)c1C.
What is the InChIKey of 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is ZZXNOJCWCRHNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O2/c1-19-9-8-12-26(20(19)2)34-18-7-6-17-32-25-11-5-4-10-24(25)31-27(32)21(3)30-28(33)22-13-15-23(29)16-14-22/h4-5,8-16,21H,6-7,17-18H2,1-3H3,(H,30,33).
What are the key properties of 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?
4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 520.47 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).