methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate

C18H18Cl2N2O3 — CID 9198110

IUPACmethyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-22(10-12-4-3-5-13(8-12)18(24)25-2)11-17(23)21-14-6-7-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyIXHVERPBVNJPTF-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.85
Rot. Bonds6

About methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate

methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate (PubChem CID 9198110) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
PubChem CID9198110
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Namemethyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-22(10-12-4-3-5-13(8-12)18(24)25-2)11-17(23)21-14-6-7-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyIXHVERPBVNJPTF-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 31632489
N-(3,4-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432773
N-(3-chloro-4-methylphenyl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 8794634
N-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251258
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 9043158
3-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 86979182
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100595486
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 27249658
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
N-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 2656678
2-[(3-chlorophenyl)methyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9251256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate (CID 9198110) is methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate is COC(=O)c1cccc(CN(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate?
The InChIKey is IXHVERPBVNJPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-22(10-12-4-3-5-13(8-12)18(24)25-2)11-17(23)21-14-6-7-15(19)16(20)9-14/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate?
methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate has a molecular weight of 381.26 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 9198110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).