1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C23H27N3O2 — CID 46264733

IUPAC1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nc2ccccc2n1CCCCOc1ccccc1
InChIInChI=1S/C23H27N3O2/c1-18(27)25-16-9-14-22(25)23-24-20-12-5-6-13-21(20)26(23)15-7-8-17-28-19-10-3-2-4-11-19/h2-6,10-13,22H,7-9,14-17H2,1H3
InChIKeyZWMZOHJQVCVRLQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.58
Rot. Bonds7

About 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 46264733) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID46264733
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nc2ccccc2n1CCCCOc1ccccc1
InChIInChI=1S/C23H27N3O2/c1-18(27)25-16-9-14-22(25)23-24-20-12-5-6-13-21(20)26(23)15-7-8-17-28-19-10-3-2-4-11-19/h2-6,10-13,22H,7-9,14-17H2,1H3
InChIKeyZWMZOHJQVCVRLQ-UHFFFAOYSA-N
XLogP4.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735897
1-[(2S)-2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735916
1-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264748
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735900
1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 39115804
1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 42108786
1-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264735
1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735816
1-[(2R)-2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92901885
1-[(2S)-2-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92901877
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735851
1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 53003193

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 46264733) is 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1nc2ccccc2n1CCCCOc1ccccc1.
What is the InChIKey of 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZWMZOHJQVCVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18(27)25-16-9-14-22(25)23-24-20-12-5-6-13-21(20)26(23)15-7-8-17-28-19-10-3-2-4-11-19/h2-6,10-13,22H,7-9,14-17H2,1H3.
What are the key properties of 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46264733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).