2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide

C28H30ClN3O3 — CID 16971175

IUPAC2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
SMILESCc1ccc(C)c(OCCCCn2c(CNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c1
InChIInChI=1S/C28H30ClN3O3/c1-20-9-10-21(2)26(17-20)34-16-6-5-15-32-25-8-4-3-7-24(25)31-27(32)18-30-28(33)19-35-23-13-11-22(29)12-14-23/h3-4,7-14,17H,5-6,15-16,18-19H2,1-2H3,(H,30,33)
InChIKeyJOWYCXRNNMILHP-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.86
Rot. Bonds11

About 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide (PubChem CID 16971175) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
PubChem CID16971175
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
SMILESCc1ccc(C)c(OCCCCn2c(CNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c1
InChIInChI=1S/C28H30ClN3O3/c1-20-9-10-21(2)26(17-20)34-16-6-5-15-32-25-8-4-3-7-24(25)31-27(32)18-30-28(33)19-35-23-13-11-22(29)12-14-23/h3-4,7-14,17H,5-6,15-16,18-19H2,1-2H3,(H,30,33)
InChIKeyJOWYCXRNNMILHP-UHFFFAOYSA-N
XLogP5.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978720
N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16986657
2-(2,5-dimethylphenoxy)-N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 16971352
2-(4-chlorophenoxy)-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978870
2-(4-chlorophenoxy)-N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 16971189
2-(4-chlorophenoxy)-N-[(1-pentylbenzimidazol-2-yl)methyl]acetamide
CID 16971076
2-(2,5-dimethylphenoxy)-N-[[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 16971317
2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16985453
2-(4-chlorophenoxy)-N-[(1-octylbenzimidazol-2-yl)methyl]acetamide
CID 16971079
2-(4-chlorophenoxy)-N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993314
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007056
2-(4-chlorophenoxy)-N-[[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]acetamide
CID 16971124

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide (CID 16971175) is 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide is Cc1ccc(C)c(OCCCCn2c(CNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
The InChIKey is JOWYCXRNNMILHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-20-9-10-21(2)26(17-20)34-16-6-5-15-32-25-8-4-3-7-24(25)31-27(32)18-30-28(33)19-35-23-13-11-22(29)12-14-23/h3-4,7-14,17H,5-6,15-16,18-19H2,1-2H3,(H,30,33).
What are the key properties of 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide has a molecular weight of 492.02 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 16971175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).