1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C24H29N3O2 — CID 96571306

IUPAC1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1cccc(C)c1
InChIInChI=1S/C24H29N3O2/c1-3-23(28)26-14-7-13-22(26)24-25-20-11-4-5-12-21(20)27(24)15-8-16-29-19-10-6-9-18(2)17-19/h4-6,9-12,17,22H,3,7-8,13-16H2,1-2H3/t22-/m0/s1
InChIKeyJNZCHPLJZBPFPO-QFIPXVFZSA-N
MW391.52 g/mol
LogP4.89
Rot. Bonds7

About 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 96571306) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID96571306
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1cccc(C)c1
InChIInChI=1S/C24H29N3O2/c1-3-23(28)26-14-7-13-22(26)24-25-20-11-4-5-12-21(20)27(24)15-8-16-29-19-10-6-9-18(2)17-19/h4-6,9-12,17,22H,3,7-8,13-16H2,1-2H3/t22-/m0/s1
InChIKeyJNZCHPLJZBPFPO-QFIPXVFZSA-N
XLogP4.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.89
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-[(2S)-2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 39115786
1-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 43837383
1-[(2S)-2-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735851
1-[(2R)-2-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735816
1-[(2S)-2-(1-pentylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92721055
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-[2-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264733
1-[2-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 50745323
1-[(2R)-2-[1-(3-methylbutyl)benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92735820

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 96571306) is 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1cccc(C)c1.
What is the InChIKey of 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is JNZCHPLJZBPFPO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-3-23(28)26-14-7-13-22(26)24-25-20-11-4-5-12-21(20)27(24)15-8-16-29-19-10-6-9-18(2)17-19/h4-6,9-12,17,22H,3,7-8,13-16H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 96571306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).