1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone

C22H25N3O2 — CID 155564034

IUPAC1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)C1
InChIInChI=1S/C22H25N3O2/c1-14-10-18(11-15(2)21(14)27)22-23-19-6-4-5-7-20(19)25(22)13-17-8-9-24(12-17)16(3)26/h4-7,10-11,17,27H,8-9,12-13H2,1-3H3
InChIKeyWNXOUMUVGJPLBZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.89
Rot. Bonds3

About 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone

1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 155564034) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID155564034
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)C1
InChIInChI=1S/C22H25N3O2/c1-14-10-18(11-15(2)21(14)27)22-23-19-6-4-5-7-20(19)25(22)13-17-8-9-24(12-17)16(3)26/h4-7,10-11,17,27H,8-9,12-13H2,1-3H3
InChIKeyWNXOUMUVGJPLBZ-UHFFFAOYSA-N
XLogP3.89
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone (CID 155564034) is 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)C1.
What is the InChIKey of 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is WNXOUMUVGJPLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-14-10-18(11-15(2)21(14)27)22-23-19-6-4-5-7-20(19)25(22)13-17-8-9-24(12-17)16(3)26/h4-7,10-11,17,27H,8-9,12-13H2,1-3H3.
What are the key properties of 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone?
1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155564034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).