5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione

C20H20N2O2 — CID 7313044

IUPAC5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1/C=N/CCc1ccccn1
InChIInChI=1S/C20H20N2O2/c23-19-12-16(15-6-2-1-3-7-15)13-20(24)18(19)14-21-11-9-17-8-4-5-10-22-17/h1-8,10,14,16,18H,9,11-13H2/b21-14+
InChIKeyIYTARHQDFUIFLS-KGENOOAVSA-N
MW320.39 g/mol
LogP3.03
Rot. Bonds5

About 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione

5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione (PubChem CID 7313044) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione
PubChem CID7313044
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1/C=N/CCc1ccccn1
InChIInChI=1S/C20H20N2O2/c23-19-12-16(15-6-2-1-3-7-15)13-20(24)18(19)14-21-11-9-17-8-4-5-10-22-17/h1-8,10,14,16,18H,9,11-13H2/b21-14+
InChIKeyIYTARHQDFUIFLS-KGENOOAVSA-N
XLogP3.03
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.03
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'}

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Related Compounds

(3S)-3-phenyl-5-(2-pyridin-2-ylethylimino)cyclohexan-1-one
CID 7243074
2-(benzyliminomethyl)-5-(4-methylphenyl)cyclohexane-1,3-dione
CID 7365950
3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 134109848
3-phenyl-N-(pyridin-2-ylmethyl)cyclobutan-1-amine
CID 43632173
N-(2-pyridin-2-ylethyl)-1-[3-(2-pyridin-2-ylethyliminomethyl)-1H-pyrazol-5-yl]methanimine
CID 136836155
N'-methyl-3-phenyl-N-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723138
2-(2-pyridin-2-ylethyliminomethyl)benzene-1,4-diol
CID 136738932
4-phenyl-2-(pyridin-2-ylmethyl)cyclohexan-1-ol
CID 79421992
2-(2-pyridin-2-ylethyl)cyclohexan-1-one
CID 12813906
6-phenyl-6,7-dihydro-5H-quinolin-8-one
CID 12036201
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
1-N,2-N-bis(2-pyridin-2-ylethyl)cyclohexa-3,5-diene-1,2-diimine
CID 139182392

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione?
The IUPAC name of 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione (CID 7313044) is 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione is O=C1CC(c2ccccc2)CC(=O)C1/C=N/CCc1ccccn1.
What is the InChIKey of 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione?
The InChIKey is IYTARHQDFUIFLS-KGENOOAVSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-19-12-16(15-6-2-1-3-7-15)13-20(24)18(19)14-21-11-9-17-8-4-5-10-22-17/h1-8,10,14,16,18H,9,11-13H2/b21-14+.
What are the key properties of 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione?
5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione has a molecular weight of 320.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(2-pyridin-2-ylethyliminomethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 7313044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).