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

C22H24ClN3O3 — CID 16986533

IUPAC2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide
SMILESCC(=O)C(C)n1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C22H24ClN3O3/c1-15(16(2)27)26-20-7-4-3-6-19(20)25-21(26)8-5-13-24-22(28)14-29-18-11-9-17(23)10-12-18/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,24,28)
InChIKeyCYBKPGVIPWKGRI-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.97
Rot. Bonds9

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

2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986533) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide
PubChem CID16986533
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide
SMILESCC(=O)C(C)n1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C22H24ClN3O3/c1-15(16(2)27)26-20-7-4-3-6-19(20)25-21(26)8-5-13-24-22(28)14-29-18-11-9-17(23)10-12-18/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,24,28)
InChIKeyCYBKPGVIPWKGRI-UHFFFAOYSA-N
XLogP3.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.97
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

2-(4-chlorophenoxy)-N-[3-[1-(1-phenylethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986394
2-(4-chlorophenoxy)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]acetamide
CID 16986382
2-(4-chlorophenoxy)-N-[3-(1-propylbenzimidazol-2-yl)propyl]acetamide
CID 16986374
2-(4-chlorophenoxy)-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
CID 16986442
2-(4-chlorophenoxy)-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986501
2-(4-chlorophenoxy)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 16978760
2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
CID 16986431
2-[2-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16986503
2-(4-chlorophenoxy)-N-[3-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16986473
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
CID 16986499
2-(4-chlorophenoxy)-N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16986490
N-[3-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986364

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide (CID 16986533) is 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide is CC(=O)C(C)n1c(CCCNC(=O)COc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide?
The InChIKey is CYBKPGVIPWKGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15(16(2)27)26-20-7-4-3-6-19(20)25-21(26)8-5-13-24-22(28)14-29-18-11-9-17(23)10-12-18/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,24,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide?
2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide has a molecular weight of 413.91 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[3-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).