2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate

C24H29NO4 — CID 55326909

IUPAC2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCCOc2c(C)cccc2C)(c2ccccc2)CC1
InChIInChI=1S/C24H29NO4/c1-18-8-7-9-19(2)22(18)28-16-17-29-23(27)24(21-10-5-4-6-11-21)12-14-25(15-13-24)20(3)26/h4-11H,12-17H2,1-3H3
InChIKeyQUTPCQLICCYVCW-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.81
Rot. Bonds6

About 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate

2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate (PubChem CID 55326909) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate
PubChem CID55326909
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCCOc2c(C)cccc2C)(c2ccccc2)CC1
InChIInChI=1S/C24H29NO4/c1-18-8-7-9-19(2)22(18)28-16-17-29-23(27)24(21-10-5-4-6-11-21)12-14-25(15-13-24)20(3)26/h4-11H,12-17H2,1-3H3
InChIKeyQUTPCQLICCYVCW-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate (CID 55326909) is 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCCOc2c(C)cccc2C)(c2ccccc2)CC1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is QUTPCQLICCYVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-18-8-7-9-19(2)22(18)28-16-17-29-23(27)24(21-10-5-4-6-11-21)12-14-25(15-13-24)20(3)26/h4-11H,12-17H2,1-3H3.
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate?
2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 1-acetyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 55326909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).