2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C19H23NO2 — CID 135482408

IUPAC2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC=CC/N=C(\Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H23NO2/c1-4-10-20-15(11-14-8-6-5-7-9-14)18-16(21)12-19(2,3)13-17(18)22/h4-9,21H,1,10-13H2,2-3H3/b20-15+
InChIKeyLPNQPEUDEYHCAV-HMMYKYKNSA-N
MW297.40 g/mol
LogP4.06
Rot. Bonds5

About 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135482408) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135482408
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC=CC/N=C(\Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H23NO2/c1-4-10-20-15(11-14-8-6-5-7-9-14)18-16(21)12-19(2,3)13-17(18)22/h4-9,21H,1,10-13H2,2-3H3/b20-15+
InChIKeyLPNQPEUDEYHCAV-HMMYKYKNSA-N
XLogP4.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135482408) is 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is C=CC/N=C(\Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is LPNQPEUDEYHCAV-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-10-20-15(11-14-8-6-5-7-9-14)18-16(21)12-19(2,3)13-17(18)22/h4-9,21H,1,10-13H2,2-3H3/b20-15+.
What are the key properties of 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 297.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-benzyl-N-prop-2-enylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135482408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).