(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione

C18H22N4O3 — CID 165421540

IUPAC(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(Cc3nccn3C)[C@@H](C)C2=O)cc1
InChIInChI=1S/C18H22N4O3/c1-13-18(24)21(10-14-4-6-15(25-3)7-5-14)12-17(23)22(13)11-16-19-8-9-20(16)2/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyCLACXADCQOKKHL-ZDUSSCGKSA-N
MW342.40 g/mol
LogP1.19
Rot. Bonds5

About (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione

(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione (PubChem CID 165421540) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
PubChem CID165421540
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(Cc3nccn3C)[C@@H](C)C2=O)cc1
InChIInChI=1S/C18H22N4O3/c1-13-18(24)21(10-14-4-6-15(25-3)7-5-14)12-17(23)22(13)11-16-19-8-9-20(16)2/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1
InChIKeyCLACXADCQOKKHL-ZDUSSCGKSA-N
XLogP1.19
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165419805
(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-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione
CID 164699527
(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424252
(3S)-4-[(1-cyclopropylimidazol-2-yl)methyl]-1-(2-methoxyethyl)-3-methylpiperazine-2,5-dione
CID 165418877
(3S)-4-[(4-methoxy-2-pyridinyl)methyl]-3-methyl-1-propylpiperazine-2,5-dione
CID 166620028
(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165419609
(3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25287164
(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
(2R)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95305075
(3S)-4-[3-(4-methoxyphenyl)propyl]-1,3-dimethylpiperazine-2,5-dione
CID 142166984

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione (CID 165421540) is (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione is COc1ccc(CN2CC(=O)N(Cc3nccn3C)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione?
The InChIKey is CLACXADCQOKKHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-18(24)21(10-14-4-6-15(25-3)7-5-14)12-17(23)22(13)11-16-19-8-9-20(16)2/h4-9,13H,10-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione?
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione has a molecular weight of 342.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 165421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).