(3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione

C22H26N2O4 — CID 165422735

IUPAC(3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione
SMILESCCOc1ccccc1OCCN1C(=O)CN(C)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-27-19-11-7-8-12-20(19)28-14-13-24-18(15-17-9-5-4-6-10-17)22(26)23(2)16-21(24)25/h4-12,18H,3,13-16H2,1-2H3/t18-/m0/s1
InChIKeyDSNJCZQWZGABQM-SFHVURJKSA-N
MW382.46 g/mol
LogP2.38
Rot. Bonds8

About (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione

(3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione (PubChem CID 165422735) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione
PubChem CID165422735
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione
SMILESCCOc1ccccc1OCCN1C(=O)CN(C)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-27-19-11-7-8-12-20(19)28-14-13-24-18(15-17-9-5-4-6-10-17)22(26)23(2)16-21(24)25/h4-12,18H,3,13-16H2,1-2H3/t18-/m0/s1
InChIKeyDSNJCZQWZGABQM-SFHVURJKSA-N
XLogP2.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione (CID 165422735) is (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione is CCOc1ccccc1OCCN1C(=O)CN(C)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione?
The InChIKey is DSNJCZQWZGABQM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-27-19-11-7-8-12-20(19)28-14-13-24-18(15-17-9-5-4-6-10-17)22(26)23(2)16-21(24)25/h4-12,18H,3,13-16H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione?
(3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione has a molecular weight of 382.46 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[2-(2-ethoxyphenoxy)ethyl]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 165422735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).