methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate

C20H24N2O3 — CID 109037051

IUPACmethyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H24N2O3/c1-13-11-14(2)19(15(3)12-13)21-10-9-18(23)22-17-7-5-16(6-8-17)20(24)25-4/h5-8,11-12,21H,9-10H2,1-4H3,(H,22,23)
InChIKeyKOGARKMNRSHMSG-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate

methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate (PubChem CID 109037051) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
PubChem CID109037051
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H24N2O3/c1-13-11-14(2)19(15(3)12-13)21-10-9-18(23)22-17-7-5-16(6-8-17)20(24)25-4/h5-8,11-12,21H,9-10H2,1-4H3,(H,22,23)
InChIKeyKOGARKMNRSHMSG-UHFFFAOYSA-N
XLogP3.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)propanamide
CID 109038924
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
methyl 4-[3-[(5-methyl-1,2-oxazol-3-yl)amino]propanoylamino]benzoate
CID 109041512
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
3-(2-chloro-4,6-dimethylanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038931
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate (CID 109037051) is methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCNc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate?
The InChIKey is KOGARKMNRSHMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-11-14(2)19(15(3)12-13)21-10-9-18(23)22-17-7-5-16(6-8-17)20(24)25-4/h5-8,11-12,21H,9-10H2,1-4H3,(H,22,23).
What are the key properties of methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate?
methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate has a molecular weight of 340.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate is sourced from PubChem (CID 109037051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).