2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

C23H26N2O2 — CID 4645406

IUPAC2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=NN(Cc1ccccc1)c1ccccc1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C23H26N2O2/c1-17(22-20(26)14-23(2,3)15-21(22)27)24-25(19-12-8-5-9-13-19)16-18-10-6-4-7-11-18/h4-13,22H,14-16H2,1-3H3
InChIKeyIKCVPTBPMCNKKF-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.64
Rot. Bonds5

About 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4645406) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID4645406
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=NN(Cc1ccccc1)c1ccccc1)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C23H26N2O2/c1-17(22-20(26)14-23(2,3)15-21(22)27)24-25(19-12-8-5-9-13-19)16-18-10-6-4-7-11-18/h4-13,22H,14-16H2,1-3H3
InChIKeyIKCVPTBPMCNKKF-UHFFFAOYSA-N
XLogP4.64
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 4645406) is 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is CC(=NN(Cc1ccccc1)c1ccccc1)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is IKCVPTBPMCNKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-17(22-20(26)14-23(2,3)15-21(22)27)24-25(19-12-8-5-9-13-19)16-18-10-6-4-7-11-18/h4-13,22H,14-16H2,1-3H3.
What are the key properties of 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 362.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(N-benzylanilino)-C-methylcarbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4645406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).