4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one

C12H15N3O — CID 118487368

IUPAC4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one
SMILES[H]/N=C/N1CCNC(=O)C1c1ccc(C)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)11-12(16)14-6-7-15(11)8-13/h2-5,8,11,13H,6-7H2,1H3,(H,14,16)/b13-8+
InChIKeyQPKRBZAXXRPUFQ-MDWZMJQESA-N
MW217.27 g/mol
LogP1.07
Rot. Bonds2

About 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one

4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one (PubChem CID 118487368) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one
PubChem CID118487368
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one
SMILES[H]/N=C/N1CCNC(=O)C1c1ccc(C)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)11-12(16)14-6-7-15(11)8-13/h2-5,8,11,13H,6-7H2,1H3,(H,14,16)/b13-8+
InChIKeyQPKRBZAXXRPUFQ-MDWZMJQESA-N
XLogP1.07
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one?
The IUPAC name of 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one (CID 118487368) is 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one.
What is the SMILES notation for 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one?
The canonical SMILES for 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one is [H]/N=C/N1CCNC(=O)C1c1ccc(C)cc1.
What is the InChIKey of 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one?
The InChIKey is QPKRBZAXXRPUFQ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-2-4-10(5-3-9)11-12(16)14-6-7-15(11)8-13/h2-5,8,11,13H,6-7H2,1H3,(H,14,16)/b13-8+.
What are the key properties of 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one?
4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoyl-3-(4-methylphenyl)piperazin-2-one is sourced from PubChem (CID 118487368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).