4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

C31H36ClN3O2 — CID 16991498

IUPAC4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
SMILESCCc1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C31H36ClN3O2/c1-2-24-13-19-27(20-14-24)37-23-9-8-22-35-29-11-6-5-10-28(29)34-30(35)12-4-3-7-21-33-31(36)25-15-17-26(32)18-16-25/h5-6,10-11,13-20H,2-4,7-9,12,21-23H2,1H3,(H,33,36)
InChIKeyZUHNBLYZZPJYSA-UHFFFAOYSA-N
MW518.10 g/mol
LogP7.25
Rot. Bonds14

About 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide

4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991498) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
PubChem CID16991498
Molecular FormulaC31H36ClN3O2
Molecular Weight518.10 g/mol
Exact Mass517.25
IUPAC Name4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
SMILESCCc1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1
InChIInChI=1S/C31H36ClN3O2/c1-2-24-13-19-27(20-14-24)37-23-9-8-22-35-29-11-6-5-10-28(29)34-30(35)12-4-3-7-21-33-31(36)25-15-17-26(32)18-16-25/h5-6,10-11,13-20H,2-4,7-9,12,21-23H2,1H3,(H,33,36)
InChIKeyZUHNBLYZZPJYSA-UHFFFAOYSA-N
XLogP7.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 57.25
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-chloro-N-[3-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16984617
N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991334
N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991278
4-chloro-N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984642
N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide
CID 16991791
4-chloro-N-[2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977241
2-(2-chlorophenyl)-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993766
N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987932
2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16986473
2-(4-chlorophenyl)-N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979490
N-[3-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16982245
N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide
CID 16977369

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?
The IUPAC name of 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991498) is 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is CCc1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?
The InChIKey is ZUHNBLYZZPJYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-2-24-13-19-27(20-14-24)37-23-9-8-22-35-29-11-6-5-10-28(29)34-30(35)12-4-3-7-21-33-31(36)25-15-17-26(32)18-16-25/h5-6,10-11,13-20H,2-4,7-9,12,21-23H2,1H3,(H,33,36).
What are the key properties of 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide?
4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 518.10 g/mol, XLogP of 7.25, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).