ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate

C20H22N2O6 — CID 108956010

IUPACethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N2O6/c1-4-28-20(25)13-5-7-14(8-6-13)21-18(23)12-19(24)22-15-9-10-16(26-2)17(11-15)27-3/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyHGEMSQYRCNMJPQ-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.85
Rot. Bonds8

About ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108956010) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108956010
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N2O6/c1-4-28-20(25)13-5-7-14(8-6-13)21-18(23)12-19(24)22-15-9-10-16(26-2)17(11-15)27-3/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyHGEMSQYRCNMJPQ-UHFFFAOYSA-N
XLogP2.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
ethyl 4-[(3-ethoxy-4-methoxybenzoyl)amino]benzoate
CID 2988460
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269984
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 1147522
ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
CID 13205833
ethyl 4-[(3,5-dimethoxy-4-methylbenzoyl)amino]benzoate
CID 2677147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate (CID 108956010) is ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is HGEMSQYRCNMJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-28-20(25)13-5-7-14(8-6-13)21-18(23)12-19(24)22-15-9-10-16(26-2)17(11-15)27-3/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 386.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108956010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).