[benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate

C22H23NO3 — CID 11068065

IUPAC[benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate
SMILESCC1(C)CC(=O)C=C(N(Cc2ccccc2)OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c1-22(2)14-19(13-20(24)15-22)23(16-17-9-5-3-6-10-17)26-21(25)18-11-7-4-8-12-18/h3-13H,14-16H2,1-2H3
InChIKeyQPKHXHZSGVBJPI-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.53
Rot. Bonds5

About [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate

[benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate (PubChem CID 11068065) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate.

Molecular Properties

Compound Name[benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate
PubChem CID11068065
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate
SMILESCC1(C)CC(=O)C=C(N(Cc2ccccc2)OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c1-22(2)14-19(13-20(24)15-22)23(16-17-9-5-3-6-10-17)26-21(25)18-11-7-4-8-12-18/h3-13H,14-16H2,1-2H3
InChIKeyQPKHXHZSGVBJPI-UHFFFAOYSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-{[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino]methyl}benzoic acid
CID 845897
Ammonium, benzyltriethyl-, benzoate
CID 29692
O-Benzoyl-N,N-dibenzylhydroxylamine
CID 350436
O-benzoyl-N-benzyl-N-methylhydroxylamine
CID 85861187
N-Benzyl-N,N-dimethylhexadecan-1-aminium benzoate
CID 21275151
[2-(4-Fluorophenyl)-4-oxopiperidin-1-yl] benzoate
CID 147193962
[(2S)-2-(4-fluorophenyl)piperidin-1-yl] benzoate
CID 147745686
[Benzyl-(2,2,2-trifluoro-1-phenylethyl)amino] benzoate
CID 175391277
[Benzyl-[(2-fluorophenyl)methyl]amino] benzoate
CID 176298426
[Benzyl-[(4-fluoro-2-methylphenyl)methyl]amino] benzoate
CID 176298433
N-(Benzoyloxy)-N-tert-butylbenzamide
CID 326665
[Benzyl(1-phenylbut-3-enyl)amino] benzoate
CID 15529342

Frequently Asked Questions

What is the IUPAC name of [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate?
The IUPAC name of [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate (CID 11068065) is [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate.
What is the SMILES notation for [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate?
The canonical SMILES for [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate is CC1(C)CC(=O)C=C(N(Cc2ccccc2)OC(=O)c2ccccc2)C1.
What is the InChIKey of [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate?
The InChIKey is QPKHXHZSGVBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-22(2)14-19(13-20(24)15-22)23(16-17-9-5-3-6-10-17)26-21(25)18-11-7-4-8-12-18/h3-13H,14-16H2,1-2H3.
What are the key properties of [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate?
[benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate has a molecular weight of 349.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)amino] benzoate is sourced from PubChem (CID 11068065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).