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

C22H26N2O3 — CID 165425878

IUPAC(3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
SMILESCc1ccc(OCCN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2C)c(C)c1
InChIInChI=1S/C22H26N2O3/c1-16-9-10-20(17(2)13-16)27-12-11-24-18(3)22(26)23(15-21(24)25)14-19-7-5-4-6-8-19/h4-10,13,18H,11-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyRNAFXKLEZCANKC-SFHVURJKSA-N
MW366.46 g/mol
LogP2.94
Rot. Bonds6

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

(3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione (PubChem CID 165425878) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
PubChem CID165425878
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
SMILESCc1ccc(OCCN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2C)c(C)c1
InChIInChI=1S/C22H26N2O3/c1-16-9-10-20(17(2)13-16)27-12-11-24-18(3)22(26)23(15-21(24)25)14-19-7-5-4-6-8-19/h4-10,13,18H,11-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyRNAFXKLEZCANKC-SFHVURJKSA-N
XLogP2.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione (CID 165425878) is (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione is Cc1ccc(OCCN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2C)c(C)c1.
What is the InChIKey of (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione?
The InChIKey is RNAFXKLEZCANKC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-9-10-20(17(2)13-16)27-12-11-24-18(3)22(26)23(15-21(24)25)14-19-7-5-4-6-8-19/h4-10,13,18H,11-12,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione?
(3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione has a molecular weight of 366.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-4-[2-(2,4-dimethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165425878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).