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

C22H23N3O — CID 18343595

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole
SMILES[C-]#[N+]c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C22H23N3O/c1-23-19-8-9-20-21(24-26-22(20)15-19)10-7-17-11-13-25(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17H,7,10-14,16H2
InChIKeyQRXSGLOAIALSIJ-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.22
Rot. Bonds5

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

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole (PubChem CID 18343595) 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]-6-isocyano-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole
PubChem CID18343595
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole
SMILES[C-]#[N+]c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C22H23N3O/c1-23-19-8-9-20-21(24-26-22(20)15-19)10-7-17-11-13-25(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17H,7,10-14,16H2
InChIKeyQRXSGLOAIALSIJ-UHFFFAOYSA-N
XLogP5.22
TPSA33.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole (CID 18343595) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole is [C-]#[N+]c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole?
The InChIKey is QRXSGLOAIALSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-23-19-8-9-20-21(24-26-22(20)15-19)10-7-17-11-13-25(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17H,7,10-14,16H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole has a molecular weight of 345.45 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-isocyano-1,2-benzoxazole is sourced from PubChem (CID 18343595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).