methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate

C18H19ClN2O5 — CID 109009549

IUPACmethyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)Nc2ccc(OC)cc2OC)c1
InChIInChI=1S/C18H19ClN2O5/c1-24-12-5-7-14(16(9-12)25-2)21-17(22)10-20-15-8-11(18(23)26-3)4-6-13(15)19/h4-9,20H,10H2,1-3H3,(H,21,22)
InChIKeyLWBHYODVHVBCOX-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.19
Rot. Bonds7

About methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate

methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate (PubChem CID 109009549) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
PubChem CID109009549
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Namemethyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)Nc2ccc(OC)cc2OC)c1
InChIInChI=1S/C18H19ClN2O5/c1-24-12-5-7-14(16(9-12)25-2)21-17(22)10-20-15-8-11(18(23)26-3)4-6-13(15)19/h4-9,20H,10H2,1-3H3,(H,21,22)
InChIKeyLWBHYODVHVBCOX-UHFFFAOYSA-N
XLogP3.19
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009027
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,4-dimethoxyanilino)acetamide
CID 109009526
4-chloro-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]benzamide
CID 27253344
2-(4,5-dimethoxy-2-methylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 9105392
methyl 4-chloro-3-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 109001310
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 4-chloro-3-[[2-(2,6-diethylanilino)-2-oxoethyl]amino]benzoate
CID 109008060
N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 32736215
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,5-dimethoxyanilino)acetamide
CID 109009482
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate (CID 109009549) is methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NCC(=O)Nc2ccc(OC)cc2OC)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is LWBHYODVHVBCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-24-12-5-7-14(16(9-12)25-2)21-17(22)10-20-15-8-11(18(23)26-3)4-6-13(15)19/h4-9,20H,10H2,1-3H3,(H,21,22).
What are the key properties of methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 378.81 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109009549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).