1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone

C21H23N3O2 — CID 147321423

IUPAC1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C21H23N3O2/c25-14-20(26)17-6-7-18-19(13-17)23-21(22-18)24-10-8-16(9-11-24)12-15-4-2-1-3-5-15/h1-7,13,16,25H,8-12,14H2,(H,22,23)
InChIKeyCZWKOCBGISYPKY-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.20
Rot. Bonds5

About 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone

1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone (PubChem CID 147321423) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
PubChem CID147321423
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C21H23N3O2/c25-14-20(26)17-6-7-18-19(13-17)23-21(22-18)24-10-8-16(9-11-24)12-15-4-2-1-3-5-15/h1-7,13,16,25H,8-12,14H2,(H,22,23)
InChIKeyCZWKOCBGISYPKY-UHFFFAOYSA-N
XLogP3.20
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone (CID 147321423) is 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone is O=C(CO)c1ccc2nc(N3CCC(Cc4ccccc4)CC3)[nH]c2c1.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The InChIKey is CZWKOCBGISYPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-14-20(26)17-6-7-18-19(13-17)23-21(22-18)24-10-8-16(9-11-24)12-15-4-2-1-3-5-15/h1-7,13,16,25H,8-12,14H2,(H,22,23).
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone has a molecular weight of 349.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-3H-benzimidazol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 147321423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).