5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

C22H23N3O2 — CID 10594749

IUPAC5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C22H23N3O2/c26-21-23-19-9-8-17(15-20(19)24-21)7-4-12-25-13-10-22(27,11-14-25)16-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,27H,10-14,16H2,(H2,23,24,26)
InChIKeyALAHLCCSSRTDAZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.28
Rot. Bonds3

About 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 10594749) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID10594749
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C22H23N3O2/c26-21-23-19-9-8-17(15-20(19)24-21)7-4-12-25-13-10-22(27,11-14-25)16-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,27H,10-14,16H2,(H2,23,24,26)
InChIKeyALAHLCCSSRTDAZ-UHFFFAOYSA-N
XLogP2.28
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one (CID 10594749) is 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ALAHLCCSSRTDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21-23-19-9-8-17(15-20(19)24-21)7-4-12-25-13-10-22(27,11-14-25)16-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,27H,10-14,16H2,(H2,23,24,26).
What are the key properties of 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 361.45 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 10594749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).