ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate

C17H21NO3 — CID 3308365

IUPACethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H21NO3/c1-4-21-16(20)12-5-7-13(8-6-12)18-14-9-15(19)11-17(2,3)10-14/h5-9,18H,4,10-11H2,1-3H3
InChIKeyGXFUTSFNTOPMTG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.55
Rot. Bonds4

About ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate

ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate (PubChem CID 3308365) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
PubChem CID3308365
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C17H21NO3/c1-4-21-16(20)12-5-7-13(8-6-12)18-14-9-15(19)11-17(2,3)10-14/h5-9,18H,4,10-11H2,1-3H3
InChIKeyGXFUTSFNTOPMTG-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamate
CID 5197333
3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 895503
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[(1-methyl-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 16647728
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
CID 155490441
ethyl 4-[[2-(benzylamino)-4,4-dimethyl-6-oxocyclohexene-1-carbothioyl]amino]benzoate
CID 1340990
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351
ethyl 4-[2-amino-5-(iodomethyl)anilino]benzoate
CID 89343263
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
ethyl 4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)amino]benzoate iodide
CID 2826695
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate (CID 3308365) is ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate is CCOC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate?
The InChIKey is GXFUTSFNTOPMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-21-16(20)12-5-7-13(8-6-12)18-14-9-15(19)11-17(2,3)10-14/h5-9,18H,4,10-11H2,1-3H3.
What are the key properties of ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate?
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate is sourced from PubChem (CID 3308365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).