1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione

C14H19N3O2 — CID 79936349

IUPAC1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cccc(N)c2C)CC1=O
InChIInChI=1S/C14H19N3O2/c1-3-16-8-14(19)17(9-13(16)18)7-11-5-4-6-12(15)10(11)2/h4-6H,3,7-9,15H2,1-2H3
InChIKeyQFKPDEBAMFQGFI-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.77
Rot. Bonds3

About 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione

1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione (PubChem CID 79936349) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione
PubChem CID79936349
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2cccc(N)c2C)CC1=O
InChIInChI=1S/C14H19N3O2/c1-3-16-8-14(19)17(9-13(16)18)7-11-5-4-6-12(15)10(11)2/h4-6H,3,7-9,15H2,1-2H3
InChIKeyQFKPDEBAMFQGFI-UHFFFAOYSA-N
XLogP0.77
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione (CID 79936349) is 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(Cc2cccc(N)c2C)CC1=O.
What is the InChIKey of 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione?
The InChIKey is QFKPDEBAMFQGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-16-8-14(19)17(9-13(16)18)7-11-5-4-6-12(15)10(11)2/h4-6H,3,7-9,15H2,1-2H3.
What are the key properties of 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione?
1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione has a molecular weight of 261.32 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-methylphenyl)methyl]-4-ethylpiperazine-2,5-dione is sourced from PubChem (CID 79936349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).