4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine

C27H45NO4 — CID 91212436

IUPAC4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine
SMILESCCOC1(OCC)CC(C)(CC)N(OCCc2ccc(CC3CO3)cc2)C(C)(CC)C1C
InChIInChI=1S/C27H45NO4/c1-8-25(6)20-27(30-10-3,31-11-4)21(5)26(7,9-2)28(25)32-17-16-22-12-14-23(15-13-22)18-24-19-29-24/h12-15,21,24H,8-11,16-20H2,1-7H3
InChIKeyGXEGBUJZZGNQTF-UHFFFAOYSA-N
MW447.66 g/mol
LogP5.55
Rot. Bonds12

About 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine

4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine (PubChem CID 91212436) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine.

Molecular Properties

Compound Name4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine
PubChem CID91212436
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine
SMILESCCOC1(OCC)CC(C)(CC)N(OCCc2ccc(CC3CO3)cc2)C(C)(CC)C1C
InChIInChI=1S/C27H45NO4/c1-8-25(6)20-27(30-10-3,31-11-4)21(5)26(7,9-2)28(25)32-17-16-22-12-14-23(15-13-22)18-24-19-29-24/h12-15,21,24H,8-11,16-20H2,1-7H3
InChIKeyGXEGBUJZZGNQTF-UHFFFAOYSA-N
XLogP5.55
TPSA43.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine?
The IUPAC name of 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine (CID 91212436) is 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine.
What is the SMILES notation for 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine?
The canonical SMILES for 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine is CCOC1(OCC)CC(C)(CC)N(OCCc2ccc(CC3CO3)cc2)C(C)(CC)C1C.
What is the InChIKey of 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine?
The InChIKey is GXEGBUJZZGNQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO4/c1-8-25(6)20-27(30-10-3,31-11-4)21(5)26(7,9-2)28(25)32-17-16-22-12-14-23(15-13-22)18-24-19-29-24/h12-15,21,24H,8-11,16-20H2,1-7H3.
What are the key properties of 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine?
4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine has a molecular weight of 447.66 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2,6-diethyl-2,3,6-trimethyl-1-[2-[4-(oxiran-2-ylmethyl)phenyl]ethoxy]piperidine is sourced from PubChem (CID 91212436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).