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

C27H33ClN4O3 — CID 16986522

IUPACN-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1
InChIInChI=1S/C27H33ClN4O3/c28-21-11-13-22(14-12-21)35-20-26(33)29-16-7-10-25-30-23-8-3-4-9-24(23)32(25)19-15-27(34)31-17-5-1-2-6-18-31/h3-4,8-9,11-14H,1-2,5-7,10,15-20H2,(H,29,33)
InChIKeyRCMSTQVECQSVSM-UHFFFAOYSA-N
MW497.04 g/mol
LogP4.61
Rot. Bonds10

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

N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 16986522) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
PubChem CID16986522
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC NameN-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1
InChIInChI=1S/C27H33ClN4O3/c28-21-11-13-22(14-12-21)35-20-26(33)29-16-7-10-25-30-23-8-3-4-9-24(23)32(25)19-15-27(34)31-17-5-1-2-6-18-31/h3-4,8-9,11-14H,1-2,5-7,10,15-20H2,(H,29,33)
InChIKeyRCMSTQVECQSVSM-UHFFFAOYSA-N
XLogP4.61
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.61
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-propylbenzimidazol-2-yl)propyl]acetamide
CID 16986374
2-(4-chlorophenoxy)-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986501
2-(4-chlorophenoxy)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]acetamide
CID 16986382
N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-3-chlorobenzamide
CID 16983608
2-(4-chlorophenoxy)-N-[2-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978882
2-(4-chlorophenoxy)-N-[5-[1-(4-phenoxybutyl)benzimidazol-2-yl]pentyl]acetamide
CID 16993260
N-[3-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide
CID 16986499
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-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16986473
2-(4-chlorophenoxy)-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]acetamide
CID 16986431
2-(4-chlorophenoxy)-N-[5-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993186
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 N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide (CID 16986522) is N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)NCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1.
What is the InChIKey of N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is RCMSTQVECQSVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c28-21-11-13-22(14-12-21)35-20-26(33)29-16-7-10-25-30-23-8-3-4-9-24(23)32(25)19-15-27(34)31-17-5-1-2-6-18-31/h3-4,8-9,11-14H,1-2,5-7,10,15-20H2,(H,29,33).
What are the key properties of N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide?
N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 497.04 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]propyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 16986522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).