ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C22H30N2O4 — CID 108959419

IUPACethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C22H30N2O4/c1-4-28-19(25)17-10-12-18(13-11-17)24-21(27)22(2,3)20(26)23-15-14-16-8-6-5-7-9-16/h8,10-13H,4-7,9,14-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyXUQVQGXBZFWNFO-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.83
Rot. Bonds8

About ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108959419) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108959419
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nameethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C22H30N2O4/c1-4-28-19(25)17-10-12-18(13-11-17)24-21(27)22(2,3)20(26)23-15-14-16-8-6-5-7-9-16/h8,10-13H,4-7,9,14-15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyXUQVQGXBZFWNFO-UHFFFAOYSA-N
XLogP3.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959402
N-(4-chlorophenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959378
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109251137
ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 7471627
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108960648
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2,3-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108959365
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109205527
ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 100620771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108959419) is ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is XUQVQGXBZFWNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-28-19(25)17-10-12-18(13-11-17)24-21(27)22(2,3)20(26)23-15-14-16-8-6-5-7-9-16/h8,10-13H,4-7,9,14-15H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 386.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108959419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).