1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

C24H29N3O2 — CID 42108786

IUPAC1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1c(C)cccc1C
InChIInChI=1S/C24H29N3O2/c1-17-9-6-10-18(2)23(17)29-16-8-15-27-21-12-5-4-11-20(21)25-24(27)22-13-7-14-26(22)19(3)28/h4-6,9-12,22H,7-8,13-16H2,1-3H3/t22-/m0/s1
InChIKeyKNGZRLRRNGXQTG-QFIPXVFZSA-N
MW391.52 g/mol
LogP4.81
Rot. Bonds6

About 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 42108786) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID42108786
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1c(C)cccc1C
InChIInChI=1S/C24H29N3O2/c1-17-9-6-10-18(2)23(17)29-16-8-15-27-21-12-5-4-11-20(21)25-24(27)22-13-7-14-26(22)19(3)28/h4-6,9-12,22H,7-8,13-16H2,1-3H3/t22-/m0/s1
InChIKeyKNGZRLRRNGXQTG-QFIPXVFZSA-N
XLogP4.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.81
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-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 46264735
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-[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-[(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-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571174
1-[(2S)-2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 39115804
1-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 53003193
1-[(2S)-2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 96571306

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 42108786) is 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1c1nc2ccccc2n1CCCOc1c(C)cccc1C.
What is the InChIKey of 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is KNGZRLRRNGXQTG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-17-9-6-10-18(2)23(17)29-16-8-15-27-21-12-5-4-11-20(21)25-24(27)22-13-7-14-26(22)19(3)28/h4-6,9-12,22H,7-8,13-16H2,1-3H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 391.52 g/mol, XLogP of 4.81, 6 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-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 42108786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).