[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C20H23ClN2O5 — CID 9078972

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C20H23ClN2O5/c1-4-23(11-13-5-8-17(26-2)18(9-13)27-3)19(24)12-28-20(25)14-6-7-15(21)16(22)10-14/h5-10H,4,11-12,22H2,1-3H3
InChIKeyAMLZCXLACNUKCZ-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.14
Rot. Bonds8

About [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 9078972) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID9078972
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C20H23ClN2O5/c1-4-23(11-13-5-8-17(26-2)18(9-13)27-3)19(24)12-28-20(25)14-6-7-15(21)16(22)10-14/h5-10H,4,11-12,22H2,1-3H3
InChIKeyAMLZCXLACNUKCZ-UHFFFAOYSA-N
XLogP3.14
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078876
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
2-(2,5-dichlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 55398454
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531127
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 42040200
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018624
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
2-(4-benzoylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 27891131

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 9078972) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is AMLZCXLACNUKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-4-23(11-13-5-8-17(26-2)18(9-13)27-3)19(24)12-28-20(25)14-6-7-15(21)16(22)10-14/h5-10H,4,11-12,22H2,1-3H3.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 406.87 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9078972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).