2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide

C28H30ClN3O4 — CID 16986431

IUPAC2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
SMILESCCOc1ccccc1OCCn1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C28H30ClN3O4/c1-2-34-25-10-5-6-11-26(25)35-19-18-32-24-9-4-3-8-23(24)31-27(32)12-7-17-30-28(33)20-36-22-15-13-21(29)14-16-22/h3-6,8-11,13-16H,2,7,12,17-20H2,1H3,(H,30,33)
InChIKeyATRBBXAIKSRXNB-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.30
Rot. Bonds13

About 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide

2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986431) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
PubChem CID16986431
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
SMILESCCOc1ccccc1OCCn1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C28H30ClN3O4/c1-2-34-25-10-5-6-11-26(25)35-19-18-32-24-9-4-3-8-23(24)31-27(32)12-7-17-30-28(33)20-36-22-15-13-21(29)14-16-22/h3-6,8-11,13-16H,2,7,12,17-20H2,1H3,(H,30,33)
InChIKeyATRBBXAIKSRXNB-UHFFFAOYSA-N
XLogP5.30
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)-N-[5-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993214
2-(4-chlorophenoxy)-N-[[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]acetamide
CID 16971124
2-(4-chlorophenoxy)-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986501
2-(4-chlorophenoxy)-N-[3-(1-propylbenzimidazol-2-yl)propyl]acetamide
CID 16986374
4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16984607
2-(4-chlorophenyl)-N-[5-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993862
2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
CID 16986442
2-(4-chlorophenoxy)-N-[5-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993207
2-(4-chlorophenoxy)-N-[2-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978810
2-(4-chlorophenoxy)-N-[2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978821
2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16986473
2-(4-chlorophenoxy)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]acetamide
CID 16986382

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide (CID 16986431) is 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide is CCOc1ccccc1OCCn1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?
The InChIKey is ATRBBXAIKSRXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-2-34-25-10-5-6-11-26(25)35-19-18-32-24-9-4-3-8-23(24)31-27(32)12-7-17-30-28(33)20-36-22-15-13-21(29)14-16-22/h3-6,8-11,13-16H,2,7,12,17-20H2,1H3,(H,30,33).
What are the key properties of 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide?
2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 508.02 g/mol, XLogP of 5.30, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).