1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone

C21H23N3O2 — CID 121193826

IUPAC1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(n3cnc4ccccc43)C2)cc1C
InChIInChI=1S/C21H23N3O2/c1-15-11-16(7-8-20(15)26-2)12-21(25)23-10-9-17(13-23)24-14-22-18-5-3-4-6-19(18)24/h3-8,11,14,17H,9-10,12-13H2,1-2H3
InChIKeyMEASNZHLBRZEJK-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.37
Rot. Bonds4

About 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone

1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone (PubChem CID 121193826) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
PubChem CID121193826
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC(n3cnc4ccccc43)C2)cc1C
InChIInChI=1S/C21H23N3O2/c1-15-11-16(7-8-20(15)26-2)12-21(25)23-10-9-17(13-23)24-14-22-18-5-3-4-6-19(18)24/h3-8,11,14,17H,9-10,12-13H2,1-2H3
InChIKeyMEASNZHLBRZEJK-UHFFFAOYSA-N
XLogP3.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 171137248
2-(4-methoxy-3-methylphenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257488
4-(benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 22047977
1-[4-(benzimidazol-1-yl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 46090271
2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122342936
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 122258032
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 103900845
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
3-[(3S)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]piperidin-3-yl]-1H-benzimidazol-2-one
CID 178098589
[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-(2-chloro-5-fluorophenyl)methanone
CID 121193749
1-[3-(5-fluorobenzimidazol-1-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 110222967
2-(4-ethoxy-3-methylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98021084

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
The IUPAC name of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone (CID 121193826) is 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone is COc1ccc(CC(=O)N2CCC(n3cnc4ccccc43)C2)cc1C.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
The InChIKey is MEASNZHLBRZEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-11-16(7-8-20(15)26-2)12-21(25)23-10-9-17(13-23)24-14-22-18-5-3-4-6-19(18)24/h3-8,11,14,17H,9-10,12-13H2,1-2H3.
What are the key properties of 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?
1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone has a molecular weight of 349.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 121193826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).