[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate

C23H26N2O6 — CID 5003925

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H26N2O6/c1-16-5-9-18(10-6-16)24-21(26)14-25(2)22(27)15-31-23(28)12-8-17-7-11-19(29-3)13-20(17)30-4/h5-13H,14-15H2,1-4H3,(H,24,26)
InChIKeyXHCZSRZRVJMAQZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.67
Rot. Bonds9

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 5003925) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID5003925
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H26N2O6/c1-16-5-9-18(10-6-16)24-21(26)14-25(2)22(27)15-31-23(28)12-8-17-7-11-19(29-3)13-20(17)30-4/h5-13H,14-15H2,1-4H3,(H,24,26)
InChIKeyXHCZSRZRVJMAQZ-UHFFFAOYSA-N
XLogP2.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8935513
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 40613375
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7433214
N-(4-methoxyphenyl)-2-[methyl-[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 9438276
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571968
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 34932581
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 3924121
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
2-[[2-(2,4-dimethylphenoxy)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438434
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286804

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 5003925) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XHCZSRZRVJMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-16-5-9-18(10-6-16)24-21(26)14-25(2)22(27)15-31-23(28)12-8-17-7-11-19(29-3)13-20(17)30-4/h5-13H,14-15H2,1-4H3,(H,24,26).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5003925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).