3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C20H23N3O3 — CID 3058018

IUPAC3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC(O)c2ccc(O)cc2)CC1
InChIInChI=1S/C20H23N3O3/c24-16-7-5-14(6-8-16)19(25)13-22-11-9-15(10-12-22)23-18-4-2-1-3-17(18)21-20(23)26/h1-8,15,19,24-25H,9-13H2,(H,21,26)
InChIKeyCAEPFRLYQDMVOO-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.41
Rot. Bonds4

About 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3058018) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID3058018
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC(O)c2ccc(O)cc2)CC1
InChIInChI=1S/C20H23N3O3/c24-16-7-5-14(6-8-16)19(25)13-22-11-9-15(10-12-22)23-18-4-2-1-3-17(18)21-20(23)26/h1-8,15,19,24-25H,9-13H2,(H,21,26)
InChIKeyCAEPFRLYQDMVOO-UHFFFAOYSA-N
XLogP2.41
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3058018) is 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CC(O)c2ccc(O)cc2)CC1.
What is the InChIKey of 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CAEPFRLYQDMVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-16-7-5-14(6-8-16)19(25)13-22-11-9-15(10-12-22)23-18-4-2-1-3-17(18)21-20(23)26/h1-8,15,19,24-25H,9-13H2,(H,21,26).
What are the key properties of 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 353.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3058018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).