methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C21H24N2O5 — CID 108969510

IUPACmethyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C(C)(C)C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C21H24N2O5/c1-5-28-17-11-9-15(10-12-17)22-19(25)21(2,3)20(26)23-16-8-6-7-14(13-16)18(24)27-4/h6-13H,5H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNGUCDRIHOQTRKH-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.48
Rot. Bonds7

About methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108969510) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108969510
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C(C)(C)C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C21H24N2O5/c1-5-28-17-11-9-15(10-12-17)22-19(25)21(2,3)20(26)23-16-8-6-7-14(13-16)18(24)27-4/h6-13H,5H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNGUCDRIHOQTRKH-UHFFFAOYSA-N
XLogP3.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]benzoate
CID 17414832
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
N-(3,4-dimethoxyphenyl)-N'-(4-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969501
methyl 3-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267144
methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966429
methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968411
3-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860632
3-acetamido-N-(4-ethoxyphenyl)benzamide
CID 17396899
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971
N-(2,3-dimethylphenyl)-N'-(4-ethoxyphenyl)-2,2-dimethylpropanediamide
CID 108968149
methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969318

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108969510) is methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOc1ccc(NC(=O)C(C)(C)C(=O)Nc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is NGUCDRIHOQTRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-28-17-11-9-15(10-12-17)22-19(25)21(2,3)20(26)23-16-8-6-7-14(13-16)18(24)27-4/h6-13H,5H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108969510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).