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

C₂₁H₂₉NO₅ — CID 8515503

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

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8515503) has the molecular formula C₂₁H₂₉NO₅ and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 8515503
• Molecular Formula: C₂₁H₂₉NO₅
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.20
• IUPAC Name: [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCC(C)CC2)c(OC)c1
• InChI: InChI=1S/C21H29NO5/c1-15-5-9-17(10-6-15)22(2)20(23)14-27-21(24)12-8-16-7-11-18(25-3)13-19(16)26-4/h7-8,11-13,15,17H,5-6,9-10,14H2,1-4H3/b12-8+
• InChIKey: SCXBCYVVHQAJBU-XYOKQWHBSA-N
• XLogP: 3.30
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8515503) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N(C)C2CCC(C)CC2)c(OC)c1.

What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is SCXBCYVVHQAJBU-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H29NO5/c1-15-5-9-17(10-6-15)22(2)20(23)14-27-21(24)12-8-16-7-11-18(25-3)13-19(16)26-4/h7-8,11-13,15,17H,5-6,9-10,14H2,1-4H3/b12-8+.

What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8515503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8515503 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.