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

C27H34N2O — CID 53318265

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(C5CCCCC5)ccc34)CC2)cc1
InChIInChI=1S/C27H34N2O/c1-3-7-22(8-4-1)20-29-17-15-21(16-18-29)11-14-26-25-13-12-24(19-27(25)30-28-26)23-9-5-2-6-10-23/h1,3-4,7-8,12-13,19,21,23H,2,5-6,9-11,14-18,20H2
InChIKeyATASLUKKLHOVPH-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.72
Rot. Bonds6

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

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole (PubChem CID 53318265) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole
PubChem CID53318265
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole
SMILESc1ccc(CN2CCC(CCc3noc4cc(C5CCCCC5)ccc34)CC2)cc1
InChIInChI=1S/C27H34N2O/c1-3-7-22(8-4-1)20-29-17-15-21(16-18-29)11-14-26-25-13-12-24(19-27(25)30-28-26)23-9-5-2-6-10-23/h1,3-4,7-8,12-13,19,21,23H,2,5-6,9-11,14-18,20H2
InChIKeyATASLUKKLHOVPH-UHFFFAOYSA-N
XLogP6.72
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole (CID 53318265) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole is c1ccc(CN2CCC(CCc3noc4cc(C5CCCCC5)ccc34)CC2)cc1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole?
The InChIKey is ATASLUKKLHOVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O/c1-3-7-22(8-4-1)20-29-17-15-21(16-18-29)11-14-26-25-13-12-24(19-27(25)30-28-26)23-9-5-2-6-10-23/h1,3-4,7-8,12-13,19,21,23H,2,5-6,9-11,14-18,20H2.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole has a molecular weight of 402.58 g/mol, XLogP of 6.72, 6 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-cyclohexyl-1,2-benzoxazole is sourced from PubChem (CID 53318265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).