[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C23H27NO5 — CID 8664886

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc(OC)c1
InChIInChI=1S/C23H27NO5/c1-15(2)20-8-6-7-16(3)23(20)24-21(25)14-29-22(26)10-9-17-11-18(27-4)13-19(12-17)28-5/h6-13,15H,14H2,1-5H3,(H,24,25)/b10-9+
InChIKeyYVUDOGYOEIXEAF-MDZDMXLPSA-N
MW397.47 g/mol
LogP4.33
Rot. Bonds8

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8664886) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8664886
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc(OC)c1
InChIInChI=1S/C23H27NO5/c1-15(2)20-8-6-7-16(3)23(20)24-21(25)14-29-22(26)10-9-17-11-18(27-4)13-19(12-17)28-5/h6-13,15H,14H2,1-5H3,(H,24,25)/b10-9+
InChIKeyYVUDOGYOEIXEAF-MDZDMXLPSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)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-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664810
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971932
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996930
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518301
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664895
2-(3-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 19203579
2-(4-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7688543
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665583
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604954
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698831
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953247
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8664886) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)cc(OC)c1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YVUDOGYOEIXEAF-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15(2)20-8-6-7-16(3)23(20)24-21(25)14-29-22(26)10-9-17-11-18(27-4)13-19(12-17)28-5/h6-13,15H,14H2,1-5H3,(H,24,25)/b10-9+.
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 397.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8664886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).