1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione

C12H15N3O2 — CID 79936216

IUPAC1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccc(N)cc2)CC1=O
InChIInChI=1S/C12H15N3O2/c1-14-7-12(17)15(8-11(14)16)6-9-2-4-10(13)5-3-9/h2-5H,6-8,13H2,1H3
InChIKeyQODQXXXFJKUGNE-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.07
Rot. Bonds2

About 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione

1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione (PubChem CID 79936216) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
PubChem CID79936216
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccc(N)cc2)CC1=O
InChIInChI=1S/C12H15N3O2/c1-14-7-12(17)15(8-11(14)16)6-9-2-4-10(13)5-3-9/h2-5H,6-8,13H2,1H3
InChIKeyQODQXXXFJKUGNE-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione (CID 79936216) is 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione is CN1CC(=O)N(Cc2ccc(N)cc2)CC1=O.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione?
The InChIKey is QODQXXXFJKUGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-14-7-12(17)15(8-11(14)16)6-9-2-4-10(13)5-3-9/h2-5H,6-8,13H2,1H3.
What are the key properties of 1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione?
1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-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-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione is sourced from PubChem (CID 79936216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).