[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C22H24ClNO5 — CID 9018624

IUPAC[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO5/c1-4-24(14-17-7-11-19(27-2)20(13-17)28-3)21(25)15-29-22(26)12-8-16-5-9-18(23)10-6-16/h5-13H,4,14-15H2,1-3H3/b12-8+
InChIKeyYREMUPFPKXJUBW-XYOKQWHBSA-N
MW417.89 g/mol
LogP3.96
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 9018624) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID9018624
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO5/c1-4-24(14-17-7-11-19(27-2)20(13-17)28-3)21(25)15-29-22(26)12-8-16-5-9-18(23)10-6-16/h5-13H,4,14-15H2,1-3H3/b12-8+
InChIKeyYREMUPFPKXJUBW-XYOKQWHBSA-N
XLogP3.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate 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-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018605
2-(2,5-dichlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 55398454
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310214
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9078972
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290533
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 9010975
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 30442109
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807783
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203431

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 9018624) is [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is CCN(Cc1ccc(OC)c(OC)c1)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is YREMUPFPKXJUBW-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-4-24(14-17-7-11-19(27-2)20(13-17)28-3)21(25)15-29-22(26)12-8-16-5-9-18(23)10-6-16/h5-13H,4,14-15H2,1-3H3/b12-8+.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 417.89 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 9018624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).