methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate

C19H22N2O3 — CID 109036302

IUPACmethyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCc1ccc(NC(=O)CCNc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-3-14-4-8-17(9-5-14)21-18(22)12-13-20-16-10-6-15(7-11-16)19(23)24-2/h4-11,20H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyBLWKVAVTYPSUMX-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.48
Rot. Bonds7

About methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate

methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109036302) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
PubChem CID109036302
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCc1ccc(NC(=O)CCNc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-3-14-4-8-17(9-5-14)21-18(22)12-13-20-16-10-6-15(7-11-16)19(23)24-2/h4-11,20H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyBLWKVAVTYPSUMX-UHFFFAOYSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
N-(4-acetamidophenyl)-3-(4-ethylanilino)propanamide
CID 109036380
N-(4-ethylphenyl)-3-(4-methylanilino)propanamide
CID 109034443
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
methyl 4-[[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036138
3-(4-ethylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109036370
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
CID 109037051
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
N-(4-ethylphenyl)-3-(2,3,4-trifluoroanilino)propanamide
CID 109036338
methyl 4-[3-[(4-chlorophenyl)methylamino]propanoylamino]benzoate
CID 109021898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate (CID 109036302) is methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate is CCc1ccc(NC(=O)CCNc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is BLWKVAVTYPSUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-14-4-8-17(9-5-14)21-18(22)12-13-20-16-10-6-15(7-11-16)19(23)24-2/h4-11,20H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate?
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109036302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).