3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile

C22H23N3O — CID 10315567

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C22H23N3O/c23-15-19-6-8-20-21(24-26-22(20)14-19)9-7-17-10-12-25(13-11-17)16-18-4-2-1-3-5-18/h1-6,8,14,17H,7,9-13,16H2
InChIKeyXTRTWLAGVWOKQO-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.54
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile

3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile (PubChem CID 10315567) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile
PubChem CID10315567
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C22H23N3O/c23-15-19-6-8-20-21(24-26-22(20)14-19)9-7-17-10-12-25(13-11-17)16-18-4-2-1-3-5-18/h1-6,8,14,17H,7,9-13,16H2
InChIKeyXTRTWLAGVWOKQO-UHFFFAOYSA-N
XLogP4.54
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile (CID 10315567) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile is N#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile?
The InChIKey is XTRTWLAGVWOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c23-15-19-6-8-20-21(24-26-22(20)14-19)9-7-17-10-12-25(13-11-17)16-18-4-2-1-3-5-18/h1-6,8,14,17H,7,9-13,16H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazole-6-carbonitrile is sourced from PubChem (CID 10315567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).