methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

C19H21ClN2O5 — CID 9104092

IUPACmethyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C19H21ClN2O5/c1-11-5-6-12(20)7-14(11)22-18(23)10-21-15-9-17(26-3)16(25-2)8-13(15)19(24)27-4/h5-9,21H,10H2,1-4H3,(H,22,23)
InChIKeyOCUOAFNTZUICCP-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.50
Rot. Bonds7

About methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (PubChem CID 9104092) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
PubChem CID9104092
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Namemethyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C19H21ClN2O5/c1-11-5-6-12(20)7-14(11)22-18(23)10-21-15-9-17(26-3)16(25-2)8-13(15)19(24)27-4/h5-9,21H,10H2,1-4H3,(H,22,23)
InChIKeyOCUOAFNTZUICCP-UHFFFAOYSA-N
XLogP3.50
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104065
N-(5-chloro-2-methoxyphenyl)-2-(4,5-dimethoxy-2-methylanilino)acetamide
CID 9105369
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 5-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 47024991
2-(4-chloro-2-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 26507073
2-(5-chloro-2-methoxyanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 7694831
N-(4-chloro-2,5-dimethoxyphenyl)-2-(5-chloro-2-methoxyanilino)acetamide
CID 42026368
methyl 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-4,5-dimethoxybenzoate
CID 2120642
2-(5-chloro-2-methoxyanilino)-N-(2,4-dichlorophenyl)acetamide
CID 9099077
2-(5-chloro-2-methoxyanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 109008882
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
2-(5-chloro-2-methoxyanilino)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 26417292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (CID 9104092) is methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is OCUOAFNTZUICCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-11-5-6-12(20)7-14(11)22-18(23)10-21-15-9-17(26-3)16(25-2)8-13(15)19(24)27-4/h5-9,21H,10H2,1-4H3,(H,22,23).
What are the key properties of methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 392.84 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 9104092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).