4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione

C15H21N3O2 — CID 117440575

IUPAC4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCC(CCN)c1cccc(N2CC(=O)N(C)C(=O)C2)c1
InChIInChI=1S/C15H21N3O2/c1-11(6-7-16)12-4-3-5-13(8-12)18-9-14(19)17(2)15(20)10-18/h3-5,8,11H,6-7,9-10,16H2,1-2H3
InChIKeyQPSXZRSGWWVMAH-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.94
Rot. Bonds4

About 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione

4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione (PubChem CID 117440575) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
PubChem CID117440575
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCC(CCN)c1cccc(N2CC(=O)N(C)C(=O)C2)c1
InChIInChI=1S/C15H21N3O2/c1-11(6-7-16)12-4-3-5-13(8-12)18-9-14(19)17(2)15(20)10-18/h3-5,8,11H,6-7,9-10,16H2,1-2H3
InChIKeyQPSXZRSGWWVMAH-UHFFFAOYSA-N
XLogP0.94
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-amino-1-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117412466
1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione
CID 117407640
4-[3-(aminooxymethyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117375787
4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
CID 117410361
4-[3-(1-aminocyclopentyl)phenyl]-1-methylpiperazine-2,6-dione
CID 117463789
4-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylpiperazine-2,6-dione
CID 117485412
1-[4-(4-aminobutan-2-yl)phenyl]-3-methylimidazolidin-2-one
CID 117371623
3-(3-cyclobutyloxyphenyl)butan-1-amine
CID 117313284
1-(3-propan-2-ylphenyl)pyrrolidin-3-one
CID 43314859
methyl N-[3-(4-aminobutan-2-yl)phenyl]carbamate
CID 115004244
1-(3-butan-2-ylphenyl)-3-methylimidazolidin-2-one
CID 126760369
3-(3-piperidin-4-ylphenyl)butan-1-amine
CID 117336960

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione (CID 117440575) is 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione is CC(CCN)c1cccc(N2CC(=O)N(C)C(=O)C2)c1.
What is the InChIKey of 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
The InChIKey is QPSXZRSGWWVMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(6-7-16)12-4-3-5-13(8-12)18-9-14(19)17(2)15(20)10-18/h3-5,8,11H,6-7,9-10,16H2,1-2H3.
What are the key properties of 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione has a molecular weight of 275.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminobutan-2-yl)phenyl]-1-methylpiperazine-2,6-dione is sourced from PubChem (CID 117440575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).