[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C21H23NO6 — CID 2542409

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H23NO6/c1-25-17-6-4-5-15(11-17)8-10-21(24)28-14-20(23)22-13-16-7-9-18(26-2)19(12-16)27-3/h4-12H,13-14H2,1-3H3,(H,22,23)/b10-8+
InChIKeyOKDKCEJIEYPHGL-CSKARUKUSA-N
MW385.42 g/mol
LogP2.59
Rot. Bonds9

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 2542409) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID2542409
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H23NO6/c1-25-17-6-4-5-15(11-17)8-10-21(24)28-14-20(23)22-13-16-7-9-18(26-2)19(12-16)27-3/h4-12H,13-14H2,1-3H3,(H,22,23)/b10-8+
InChIKeyOKDKCEJIEYPHGL-CSKARUKUSA-N
XLogP2.59
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)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-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2477417
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823245
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7788234
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996518
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253459
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675189
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664801
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
(E)-3-(3-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]prop-2-enamide
CID 27838770

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 2542409) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is OKDKCEJIEYPHGL-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23NO6/c1-25-17-6-4-5-15(11-17)8-10-21(24)28-14-20(23)22-13-16-7-9-18(26-2)19(12-16)27-3/h4-12H,13-14H2,1-3H3,(H,22,23)/b10-8+.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2542409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).