3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

C27H28ClN3O2 — CID 17010504

IUPAC3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCCc1ccc(OCCCn2c(C(C)NC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H28ClN3O2/c1-3-20-12-14-23(15-13-20)33-17-7-16-31-25-11-5-4-10-24(25)30-26(31)19(2)29-27(32)21-8-6-9-22(28)18-21/h4-6,8-15,18-19H,3,7,16-17H2,1-2H3,(H,29,32)
InChIKeySWRBYYAJQHQROE-UHFFFAOYSA-N
MW461.99 g/mol
LogP6.21
Rot. Bonds9

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

3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17010504) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
PubChem CID17010504
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCCc1ccc(OCCCn2c(C(C)NC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H28ClN3O2/c1-3-20-12-14-23(15-13-20)33-17-7-16-31-25-11-5-4-10-24(25)30-26(31)19(2)29-27(32)21-8-6-9-22(28)18-21/h4-6,8-15,18-19H,3,7,16-17H2,1-2H3,(H,29,32)
InChIKeySWRBYYAJQHQROE-UHFFFAOYSA-N
XLogP6.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.21
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-chloro-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010498
N-[1-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967125
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010530
N-[1-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-chlorobenzamide
CID 17010475
N-[1-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009738
N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969251
N-[1-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967368
4-bromo-N-[1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009369
3-chloro-N-[1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010465
2-(4-chlorophenoxy)-N-[1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16971935
3-methyl-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967105
N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 17009863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 17010504) is 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is CCc1ccc(OCCCn2c(C(C)NC(=O)c3cccc(Cl)c3)nc3ccccc32)cc1.
What is the InChIKey of 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is SWRBYYAJQHQROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-3-20-12-14-23(15-13-20)33-17-7-16-31-25-11-5-4-10-24(25)30-26(31)19(2)29-27(32)21-8-6-9-22(28)18-21/h4-6,8-15,18-19H,3,7,16-17H2,1-2H3,(H,29,32).
What are the key properties of 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17010504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).