2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate

C32H52N2O2 — CID 24745797

IUPAC2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate
SMILESCCCCc1ccc(NC(=O)OCCN2CCCCC2CC(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C32H52N2O2/c1-2-3-12-26-18-20-29(21-19-26)33-32(35)36-24-23-34-22-11-10-17-30(34)25-31(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h18-21,27-28,30-31H,2-17,22-25H2,1H3,(H,33,35)
InChIKeyPSYFEFFNOUUVDE-UHFFFAOYSA-N
MW496.78 g/mol
LogP8.60
Rot. Bonds11

About 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate

2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate (PubChem CID 24745797) has the molecular formula C32H52N2O2 and a molecular weight of 496.78 g/mol. Its IUPAC name is 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate.

Molecular Properties

Compound Name2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate
PubChem CID24745797
Molecular FormulaC32H52N2O2
Molecular Weight496.78 g/mol
Exact Mass496.40
IUPAC Name2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate
SMILESCCCCc1ccc(NC(=O)OCCN2CCCCC2CC(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C32H52N2O2/c1-2-3-12-26-18-20-29(21-19-26)33-32(35)36-24-23-34-22-11-10-17-30(34)25-31(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h18-21,27-28,30-31H,2-17,22-25H2,1H3,(H,33,35)
InChIKeyPSYFEFFNOUUVDE-UHFFFAOYSA-N
XLogP8.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate?
The IUPAC name of 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate (CID 24745797) is 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate.
What is the SMILES notation for 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate?
The canonical SMILES for 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate is CCCCc1ccc(NC(=O)OCCN2CCCCC2CC(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate?
The InChIKey is PSYFEFFNOUUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O2/c1-2-3-12-26-18-20-29(21-19-26)33-32(35)36-24-23-34-22-11-10-17-30(34)25-31(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h18-21,27-28,30-31H,2-17,22-25H2,1H3,(H,33,35).
What are the key properties of 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate?
2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate has a molecular weight of 496.78 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dicyclohexylethyl)piperidin-1-yl]ethyl N-(4-butylphenyl)carbamate is sourced from PubChem (CID 24745797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).