[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

C20H19Cl3N2O6 — CID 42143260

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H19Cl3N2O6/c1-25(8-11-3-4-13(21)14(22)5-11)18(27)10-31-20(28)12-6-15(23)19(16(7-12)29-2)30-9-17(24)26/h3-7H,8-10H2,1-2H3,(H2,24,26)
InChIKeyBCYRQGUIRGMPNR-UHFFFAOYSA-N
MW489.74 g/mol
LogP3.33
Rot. Bonds9

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (PubChem CID 42143260) has the molecular formula C20H19Cl3N2O6 and a molecular weight of 489.74 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
PubChem CID42143260
Molecular FormulaC20H19Cl3N2O6
Molecular Weight489.74 g/mol
Exact Mass488.03
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H19Cl3N2O6/c1-25(8-11-3-4-13(21)14(22)5-11)18(27)10-31-20(28)12-6-15(23)19(16(7-12)29-2)30-9-17(24)26/h3-7H,8-10H2,1-2H3,(H2,24,26)
InChIKeyBCYRQGUIRGMPNR-UHFFFAOYSA-N
XLogP3.33
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.74
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate with MolForge

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Related Compounds

4-(2-amino-2-oxoethoxy)-3-chloro-N-[(3,4-dichlorophenyl)methyl]-N-ethyl-5-methoxybenzamide
CID 55916919
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 18168727
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 42318884
[2-[benzyl(methyl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125437
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(3-fluorophenyl)methyl]-5-methoxy-N-methylbenzamide
CID 18136436
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 34653525
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
(3-chlorophenyl)methyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55496698
prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 47139600
2-[4-[[azetidin-3-yl(methyl)amino]methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 66186821
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200491
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55325913

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate (CID 42143260) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is COc1cc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
The InChIKey is BCYRQGUIRGMPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O6/c1-25(8-11-3-4-13(21)14(22)5-11)18(27)10-31-20(28)12-6-15(23)19(16(7-12)29-2)30-9-17(24)26/h3-7H,8-10H2,1-2H3,(H2,24,26).
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate has a molecular weight of 489.74 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate is sourced from PubChem (CID 42143260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).