3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

C27H27BrClN3O2 — CID 16990630

IUPAC3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
SMILESO=C(NCCCCCc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H27BrClN3O2/c28-21-8-6-7-20(19-21)27(33)30-16-5-1-2-11-26-31-24-9-3-4-10-25(24)32(26)17-18-34-23-14-12-22(29)13-15-23/h3-4,6-10,12-15,19H,1-2,5,11,16-18H2,(H,30,33)
InChIKeyRDEPUEFRAOZWTO-UHFFFAOYSA-N
MW540.89 g/mol
LogP6.67
Rot. Bonds11

About 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990630) has the molecular formula C27H27BrClN3O2 and a molecular weight of 540.89 g/mol. Its IUPAC name is 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
PubChem CID16990630
Molecular FormulaC27H27BrClN3O2
Molecular Weight540.89 g/mol
Exact Mass539.10
IUPAC Name3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
SMILESO=C(NCCCCCc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1cccc(Br)c1
InChIInChI=1S/C27H27BrClN3O2/c28-21-8-6-7-20(19-21)27(33)30-16-5-1-2-11-26-31-24-9-3-4-10-25(24)32(26)17-18-34-23-14-12-22(29)13-15-23/h3-4,6-10,12-15,19H,1-2,5,11,16-18H2,(H,30,33)
InChIKeyRDEPUEFRAOZWTO-UHFFFAOYSA-N
XLogP6.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 56.67
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-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983366
3-chloro-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977960
N-[3-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16982245
N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991278
N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-chlorobenzamide
CID 16990473
3-chloro-N-[5-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990505
3-bromo-N-[3-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983358
3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16983393
3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983370
4-bromo-N-[2-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977496
N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991334
3-bromo-N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16983329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?
The IUPAC name of 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990630) is 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?
The canonical SMILES for 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is O=C(NCCCCCc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?
The InChIKey is RDEPUEFRAOZWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O2/c28-21-8-6-7-20(19-21)27(33)30-16-5-1-2-11-26-31-24-9-3-4-10-25(24)32(26)17-18-34-23-14-12-22(29)13-15-23/h3-4,6-10,12-15,19H,1-2,5,11,16-18H2,(H,30,33).
What are the key properties of 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?
3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 540.89 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).