(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione

C22H26N2O3 — CID 165419805

IUPAC(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(Cc3c(C)cccc3C)[C@@H](C)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-15-6-5-7-16(2)20(15)13-24-17(3)22(26)23(14-21(24)25)12-18-8-10-19(27-4)11-9-18/h5-11,17H,12-14H2,1-4H3/t17-/m0/s1
InChIKeyDJGYKUFWOHYKPY-KRWDZBQOSA-N
MW366.46 g/mol
LogP3.07
Rot. Bonds5

About (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione

(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione (PubChem CID 165419805) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
PubChem CID165419805
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(Cc3c(C)cccc3C)[C@@H](C)C2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-15-6-5-7-16(2)20(15)13-24-17(3)22(26)23(14-21(24)25)12-18-8-10-19(27-4)11-9-18/h5-11,17H,12-14H2,1-4H3/t17-/m0/s1
InChIKeyDJGYKUFWOHYKPY-KRWDZBQOSA-N
XLogP3.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
CID 165421540
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione
CID 164699527
(3S)-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423623
(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423919
(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165419609
(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 177116281
(3S)-1-benzyl-4-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165418850
(3R)-1-benzyl-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperazine-2,5-dione
CID 166620960
(3S)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424137
(3R)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 164687936
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 165420575
(3S)-4-[3-(4-methoxyphenyl)propyl]-1,3-dimethylpiperazine-2,5-dione
CID 142166984

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione (CID 165419805) is (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione is COc1ccc(CN2CC(=O)N(Cc3c(C)cccc3C)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
The InChIKey is DJGYKUFWOHYKPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-6-5-7-16(2)20(15)13-24-17(3)22(26)23(14-21(24)25)12-18-8-10-19(27-4)11-9-18/h5-11,17H,12-14H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione?
(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione has a molecular weight of 366.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165419805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).