[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C23H26N2O6 — CID 2416381

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1OC
InChIInChI=1S/C23H26N2O6/c1-28-20-5-3-4-17(23(20)29-2)6-11-22(27)31-16-21(26)24-18-7-9-19(10-8-18)25-12-14-30-15-13-25/h3-11H,12-16H2,1-2H3,(H,24,26)/b11-6+
InChIKeyXWJPXAHSBCHMBN-IZZDOVSWSA-N
MW426.47 g/mol
LogP2.74
Rot. Bonds8

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 2416381) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID2416381
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1OC
InChIInChI=1S/C23H26N2O6/c1-28-20-5-3-4-17(23(20)29-2)6-11-22(27)31-16-21(26)24-18-7-9-19(10-8-18)25-12-14-30-15-13-25/h3-11H,12-16H2,1-2H3,(H,24,26)/b11-6+
InChIKeyXWJPXAHSBCHMBN-IZZDOVSWSA-N
XLogP2.74
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 2416381) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1OC.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XWJPXAHSBCHMBN-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-28-20-5-3-4-17(23(20)29-2)6-11-22(27)31-16-21(26)24-18-7-9-19(10-8-18)25-12-14-30-15-13-25/h3-11H,12-16H2,1-2H3,(H,24,26)/b11-6+.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2416381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).