ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate

C20H24N2O3 — CID 109035585

IUPACethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCNc1ccc(C)c(C)c1
InChIInChI=1S/C20H24N2O3/c1-4-25-20(24)17-7-5-6-8-18(17)22-19(23)11-12-21-16-10-9-14(2)15(3)13-16/h5-10,13,21H,4,11-12H2,1-3H3,(H,22,23)
InChIKeySICMHPKDAKILIB-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.92
Rot. Bonds7

About ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate

ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate (PubChem CID 109035585) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
PubChem CID109035585
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nameethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCNc1ccc(C)c(C)c1
InChIInChI=1S/C20H24N2O3/c1-4-25-20(24)17-7-5-6-8-18(17)22-19(23)11-12-21-16-10-9-14(2)15(3)13-16/h5-10,13,21H,4,11-12H2,1-3H3,(H,22,23)
InChIKeySICMHPKDAKILIB-UHFFFAOYSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(3-fluoroanilino)propanoylamino]benzoate
CID 109042084
3-(3,4-dimethylanilino)-N-(2-ethoxyphenyl)propanamide
CID 109035537
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
ethyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039007
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate
CID 31767371
ethyl 2-[3-[(2-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7958134
ethyl 2-[[2-[2-(3,4-dimethylphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7904826
N-(3,4-dimethylphenyl)-3-(2-methylanilino)propanamide
CID 109034069
ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
CID 109042098
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate (CID 109035585) is ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCNc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate?
The InChIKey is SICMHPKDAKILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-25-20(24)17-7-5-6-8-18(17)22-19(23)11-12-21-16-10-9-14(2)15(3)13-16/h5-10,13,21H,4,11-12H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate?
ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate has a molecular weight of 340.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate is sourced from PubChem (CID 109035585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).