(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine

C22H30N2O2 — CID 163691517

IUPAC(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine
SMILESCCON1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C22H30N2O2/c1-3-26-24-15-14-21(22(18-24)25-2)23(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13,21-22H,3,14-18H2,1-2H3/t21-,22+/m1/s1
InChIKeyJTIYWCWNTLAQQA-YADHBBJMSA-N
MW354.49 g/mol
LogP3.73
Rot. Bonds8

About (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine

(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine (PubChem CID 163691517) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine
PubChem CID163691517
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine
SMILESCCON1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC)C1
InChIInChI=1S/C22H30N2O2/c1-3-26-24-15-14-21(22(18-24)25-2)23(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13,21-22H,3,14-18H2,1-2H3/t21-,22+/m1/s1
InChIKeyJTIYWCWNTLAQQA-YADHBBJMSA-N
XLogP3.73
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine?
The IUPAC name of (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine (CID 163691517) is (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine.
What is the SMILES notation for (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine?
The canonical SMILES for (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine is CCON1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](OC)C1.
What is the InChIKey of (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine?
The InChIKey is JTIYWCWNTLAQQA-YADHBBJMSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-3-26-24-15-14-21(22(18-24)25-2)23(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13,21-22H,3,14-18H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine?
(3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine has a molecular weight of 354.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,N-dibenzyl-1-ethoxy-3-methoxypiperidin-4-amine is sourced from PubChem (CID 163691517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).