ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C22H26N2O4 — CID 108968302

IUPACethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-5-15-7-11-17(12-8-15)23-20(26)22(3,4)21(27)24-18-13-9-16(10-14-18)19(25)28-6-2/h7-14H,5-6H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyUMTWPEOMTIIRPW-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.03
Rot. Bonds7

About ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108968302) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108968302
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C22H26N2O4/c1-5-15-7-11-17(12-8-15)23-20(26)22(3,4)21(27)24-18-13-9-16(10-14-18)19(25)28-6-2/h7-14H,5-6H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyUMTWPEOMTIIRPW-UHFFFAOYSA-N
XLogP4.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108960648
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
N-butyl-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108957863
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108500106
N-(2,5-dimethylphenyl)-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108967866

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108968302) is ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(CC)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is UMTWPEOMTIIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-15-7-11-17(12-8-15)23-20(26)22(3,4)21(27)24-18-13-9-16(10-14-18)19(25)28-6-2/h7-14H,5-6H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108968302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).