1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C25H31N3O3 — CID 92735816

IUPAC1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCCCOc1ccc(OC)cc1
InChIInChI=1S/C25H31N3O3/c1-3-24(29)27-17-8-11-23(27)25-26-21-9-4-5-10-22(21)28(25)16-6-7-18-31-20-14-12-19(30-2)13-15-20/h4-5,9-10,12-15,23H,3,6-8,11,16-18H2,1-2H3/t23-/m1/s1
InChIKeyVBZWWAUQGSKGBJ-HSZRJFAPSA-N
MW421.54 g/mol
LogP4.98
Rot. Bonds9

About 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92735816) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID92735816
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCCCOc1ccc(OC)cc1
InChIInChI=1S/C25H31N3O3/c1-3-24(29)27-17-8-11-23(27)25-26-21-9-4-5-10-22(21)28(25)16-6-7-18-31-20-14-12-19(30-2)13-15-20/h4-5,9-10,12-15,23H,3,6-8,11,16-18H2,1-2H3/t23-/m1/s1
InChIKeyVBZWWAUQGSKGBJ-HSZRJFAPSA-N
XLogP4.98
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735851
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92721055
1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571306
1-[2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 50745323
1-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264733
1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571174
1-[(2R)-2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735857
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-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 92735900
1-[2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264748
1-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 43837383

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 92735816) is 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H]1c1nc2ccccc2n1CCCCOc1ccc(OC)cc1.
What is the InChIKey of 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is VBZWWAUQGSKGBJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-24(29)27-17-8-11-23(27)25-26-21-9-4-5-10-22(21)28(25)16-6-7-18-31-20-14-12-19(30-2)13-15-20/h4-5,9-10,12-15,23H,3,6-8,11,16-18H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 421.54 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92735816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).