1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione

C12H15N3O3 — CID 117375750

IUPAC1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione
SMILESCONCc1ccc(N2CCNC(=O)C2=O)cc1
InChIInChI=1S/C12H15N3O3/c1-18-14-8-9-2-4-10(5-3-9)15-7-6-13-11(16)12(15)17/h2-5,14H,6-8H2,1H3,(H,13,16)
InChIKeyMQKZYFKPYORTOP-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.20
Rot. Bonds4

About 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione

1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione (PubChem CID 117375750) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione
PubChem CID117375750
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione
SMILESCONCc1ccc(N2CCNC(=O)C2=O)cc1
InChIInChI=1S/C12H15N3O3/c1-18-14-8-9-2-4-10(5-3-9)15-7-6-13-11(16)12(15)17/h2-5,14H,6-8H2,1H3,(H,13,16)
InChIKeyMQKZYFKPYORTOP-UHFFFAOYSA-N
XLogP-0.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione
CID 117375751
1-[4-(2-hydroxypropyl)phenyl]piperazine-2,3-dione
CID 117373466
1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione
CID 117463834
1-[3-[1-(aminomethyl)cyclohexyl]phenyl]piperazine-2,3-dione
CID 117485632
methyl 2-[[4-(2-oxoimidazolidin-1-yl)phenyl]methyl]pentanoate
CID 70073360
1-[4-(5-chloropyrazol-1-yl)phenyl]-N-methoxymethanamine
CID 117348138
2-methoxy-N-[4-(2-oxoimidazolidin-1-yl)phenyl]ethanesulfonamide
CID 62677742
1-[4-(1-isocyanatocyclopentyl)phenyl]piperazine-2,3-dione
CID 117482192
1-[3-(4-aminobutan-2-yl)phenyl]piperazine-2,3-dione
CID 117407640
methane;1-(4-methylphenyl)imidazolidin-2-one
CID 143511114
1-[3-(3-amino-1H-pyrazol-5-yl)phenyl]piperazine-2,3-dione
CID 117430777
1-[4-(propylamino)phenyl]imidazolidin-2-one
CID 43724895

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione (CID 117375750) is 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione is CONCc1ccc(N2CCNC(=O)C2=O)cc1.
What is the InChIKey of 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione?
The InChIKey is MQKZYFKPYORTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-18-14-8-9-2-4-10(5-3-9)15-7-6-13-11(16)12(15)17/h2-5,14H,6-8H2,1H3,(H,13,16).
What are the key properties of 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione?
1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione has a molecular weight of 249.27 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117375750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).