2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C18H23NO2 — CID 139597720

IUPAC2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILES[H]/N=C(\CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C18H23NO2/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,18-19H,5,8-9H2,1-4H3/b19-14+
InChIKeyWRTDEAOXJLDVCI-XMHGGMMESA-N
MW285.39 g/mol
LogP3.67
Rot. Bonds3

About 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 139597720) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID139597720
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILES[H]/N=C(\CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C18H23NO2/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,18-19H,5,8-9H2,1-4H3/b19-14+
InChIKeyWRTDEAOXJLDVCI-XMHGGMMESA-N
XLogP3.67
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione 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-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 139597720) is 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is [H]/N=C(\CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O.
What is the InChIKey of 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is WRTDEAOXJLDVCI-XMHGGMMESA-N. The full InChI is InChI=1S/C18H23NO2/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,18-19H,5,8-9H2,1-4H3/b19-14+.
What are the key properties of 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 285.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 139597720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).