[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

C21H23Cl2NO5 — CID 34653525

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C21H23Cl2NO5/c1-24(12-15-4-7-16(22)17(23)10-15)20(25)13-29-21(26)9-6-14-5-8-18(27-2)19(11-14)28-3/h4-5,7-8,10-11H,6,9,12-13H2,1-3H3
InChIKeyBTLXSYUGXDMASK-UHFFFAOYSA-N
MW440.32 g/mol
LogP4.14
Rot. Bonds9

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 34653525) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID34653525
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C21H23Cl2NO5/c1-24(12-15-4-7-16(22)17(23)10-15)20(25)13-29-21(26)9-6-14-5-8-18(27-2)19(11-14)28-3/h4-5,7-8,10-11H,6,9,12-13H2,1-3H3
InChIKeyBTLXSYUGXDMASK-UHFFFAOYSA-N
XLogP4.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 112792441
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325450
N-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 51606705
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 55373457
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 42143260
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442791
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
2-[(3,4-dichlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-methylpropanamide
CID 132675218
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808331
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]propanoate
CID 55403519
[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 30109495

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (CID 34653525) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is BTLXSYUGXDMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c1-24(12-15-4-7-16(22)17(23)10-15)20(25)13-29-21(26)9-6-14-5-8-18(27-2)19(11-14)28-3/h4-5,7-8,10-11H,6,9,12-13H2,1-3H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 440.32 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 34653525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).