1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride

C15H17ClN4O2 — CID 70202819

IUPAC1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride
SMILESCc1cccc(N2CCN(c3cnc[nH]3)C(=O)C2=O)c1C.Cl
InChIInChI=1S/C15H16N4O2.ClH/c1-10-4-3-5-12(11(10)2)18-6-7-19(15(21)14(18)20)13-8-16-9-17-13;/h3-5,8-9H,6-7H2,1-2H3,(H,16,17);1H
InChIKeyLUMCPGHMLHWBQA-UHFFFAOYSA-N
MW320.78 g/mol
LogP1.83
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride

1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride (PubChem CID 70202819) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride
PubChem CID70202819
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride
SMILESCc1cccc(N2CCN(c3cnc[nH]3)C(=O)C2=O)c1C.Cl
InChIInChI=1S/C15H16N4O2.ClH/c1-10-4-3-5-12(11(10)2)18-6-7-19(15(21)14(18)20)13-8-16-9-17-13;/h3-5,8-9H,6-7H2,1-2H3,(H,16,17);1H
InChIKeyLUMCPGHMLHWBQA-UHFFFAOYSA-N
XLogP1.83
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione
CID 54112153
1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one
CID 67613050
6-(2,3-dimethylphenyl)-4,5-dihydro-1H-pyrrolo[3,2-d]pyrazole
CID 23733697
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
1-(1H-imidazol-5-yl)imidazolidin-2-one
CID 68787886
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 126780609
1-(2,3-dimethylphenyl)-1,4-diazepane-2,5-dione
CID 64958545
1-(2,3-dimethylphenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79776984
5-[(2,3-dimethylphenyl)methyl]-(213C,1,3-15N2)1H-imidazole;hydrochloride
CID 71315842
6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73276828
4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
CID 117015352
4-(1H-imidazol-5-yl)-6-(methylamino)-1,4-oxazepan-5-one
CID 20589875

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride (CID 70202819) is 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride is Cc1cccc(N2CCN(c3cnc[nH]3)C(=O)C2=O)c1C.Cl.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride?
The InChIKey is LUMCPGHMLHWBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2.ClH/c1-10-4-3-5-12(11(10)2)18-6-7-19(15(21)14(18)20)13-8-16-9-17-13;/h3-5,8-9H,6-7H2,1-2H3,(H,16,17);1H.
What are the key properties of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride?
1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride has a molecular weight of 320.78 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-yl)piperazine-2,3-dione;hydrochloride is sourced from PubChem (CID 70202819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).