1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione

C13H17N3O2 — CID 117370701

IUPAC1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccc(CCN)cc2)C(=O)C1=O
InChIInChI=1S/C13H17N3O2/c1-15-8-9-16(13(18)12(15)17)11-4-2-10(3-5-11)6-7-14/h2-5H,6-9,14H2,1H3
InChIKeyQYSJTYJIQHHFRO-UHFFFAOYSA-N
MW247.30 g/mol
LogP-0.01
Rot. Bonds3

About 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione

1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione (PubChem CID 117370701) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione
PubChem CID117370701
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccc(CCN)cc2)C(=O)C1=O
InChIInChI=1S/C13H17N3O2/c1-15-8-9-16(13(18)12(15)17)11-4-2-10(3-5-11)6-7-14/h2-5H,6-9,14H2,1H3
InChIKeyQYSJTYJIQHHFRO-UHFFFAOYSA-N
XLogP-0.01
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione (CID 117370701) is 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione is CN1CCN(c2ccc(CCN)cc2)C(=O)C1=O.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione?
The InChIKey is QYSJTYJIQHHFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-15-8-9-16(13(18)12(15)17)11-4-2-10(3-5-11)6-7-14/h2-5H,6-9,14H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione?
1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione has a molecular weight of 247.30 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 117370701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).