1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione

C12H15N3O2 — CID 62928050

IUPAC1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccccc2N)C(=O)C1=O
InChIInChI=1S/C12H15N3O2/c1-14-6-7-15(12(17)11(14)16)8-9-4-2-3-5-10(9)13/h2-5H,6-8,13H2,1H3
InChIKeyLYXDXXLDLWBKHT-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.07
Rot. Bonds2

About 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione

1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 62928050) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID62928050
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccccc2N)C(=O)C1=O
InChIInChI=1S/C12H15N3O2/c1-14-6-7-15(12(17)11(14)16)8-9-4-2-3-5-10(9)13/h2-5H,6-8,13H2,1H3
InChIKeyLYXDXXLDLWBKHT-UHFFFAOYSA-N
XLogP0.07
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115461171
1-benzyl-4-methylpiperazine-2,3-dione;ethane
CID 142485528
1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 79936217
3-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980914
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
CID 79996082
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 107348517
1-[(3-amino-4-chlorophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62927376
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62928955
1-[(2-amino-4-chlorophenyl)methyl]-3-methylimidazolidin-2-one
CID 62490122
1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione
CID 79774466
1-(2-aminophenyl)-3-[(2-methylphenyl)methyl]imidazolidin-2-one
CID 115512876

Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione (CID 62928050) is 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2ccccc2N)C(=O)C1=O.
What is the InChIKey of 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is LYXDXXLDLWBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-14-6-7-15(12(17)11(14)16)8-9-4-2-3-5-10(9)13/h2-5H,6-8,13H2,1H3.
What are the key properties of 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione?
1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 233.27 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 62928050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).