4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one

C13H23N3O — CID 55218071

IUPAC4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one
SMILES[H]/N=C(\C1CCCCC1)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H23N3O/c1-13(2)12(17)15-8-9-16(13)11(14)10-6-4-3-5-7-10/h10,14H,3-9H2,1-2H3,(H,15,17)/b14-11+
InChIKeyMPSROSUXBQMAEZ-SDNWHVSQSA-N
MW237.35 g/mol
LogP1.75
Rot. Bonds1

About 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one

4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 55218071) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one
PubChem CID55218071
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one
SMILES[H]/N=C(\C1CCCCC1)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H23N3O/c1-13(2)12(17)15-8-9-16(13)11(14)10-6-4-3-5-7-10/h10,14H,3-9H2,1-2H3,(H,15,17)/b14-11+
InChIKeyMPSROSUXBQMAEZ-SDNWHVSQSA-N
XLogP1.75
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.75
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-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one (CID 55218071) is 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one is [H]/N=C(\C1CCCCC1)N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is MPSROSUXBQMAEZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2)12(17)15-8-9-16(13)11(14)10-6-4-3-5-7-10/h10,14H,3-9H2,1-2H3,(H,15,17)/b14-11+.
What are the key properties of 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one?
4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarboximidoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 55218071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).