methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate

C18H20N2O3 — CID 109034018

IUPACmethyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C18H20N2O3/c1-13-6-3-4-9-16(13)20-17(21)10-11-19-15-8-5-7-14(12-15)18(22)23-2/h3-9,12,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyQFYJSHBPRXATLW-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate

methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109034018) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
PubChem CID109034018
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccccc2C)c1
InChIInChI=1S/C18H20N2O3/c1-13-6-3-4-9-16(13)20-17(21)10-11-19-15-8-5-7-14(12-15)18(22)23-2/h3-9,12,19H,10-11H2,1-2H3,(H,20,21)
InChIKeyQFYJSHBPRXATLW-UHFFFAOYSA-N
XLogP3.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylanilino)-N-(2-methylphenyl)propanamide
CID 109033964
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
CID 109041391
3-(3-acetylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038513
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
methyl 3-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 34067227
N-(3-acetamidophenyl)-3-(2-methylanilino)propanamide
CID 51149887
methyl 4-[[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036138
methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 36586894

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate (CID 109034018) is methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(NCCC(=O)Nc2ccccc2C)c1.
What is the InChIKey of methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is QFYJSHBPRXATLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13-6-3-4-9-16(13)20-17(21)10-11-19-15-8-5-7-14(12-15)18(22)23-2/h3-9,12,19H,10-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate?
methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109034018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).