N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

C26H37ClN2O6 — CID 139594638

About N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (PubChem CID 139594638) has the molecular formula C26H37ClN2O6 and a molecular weight of 509.04 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• PubChem CID: 139594638
• Molecular Formula: C26H37ClN2O6
• Molecular Weight: 509.04 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
• SMILES: CCN(CC)CCNC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(OC)c1.Cl
• InChI: InChI=1S/C26H36N2O6.ClH/c1-8-28(9-2)13-12-27-26(29)20(19-10-11-21(30-3)22(17-19)31-4)14-18-15-23(32-5)25(34-7)24(16-18)33-6;/h10-11,14-17H,8-9,12-13H2,1-7H3,(H,27,29);1H
• InChIKey: CWFBJVXTLQLUQJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.04
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (CID 139594638) is N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is CCN(CC)CCNC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(OC)c1.Cl.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

The InChIKey is CWFBJVXTLQLUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6.ClH/c1-8-28(9-2)13-12-27-26(29)20(19-10-11-21(30-3)22(17-19)31-4)14-18-15-23(32-5)25(34-7)24(16-18)33-6;/h10-11,14-17H,8-9,12-13H2,1-7H3,(H,27,29);1H.

What are the key properties of N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?

N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride has a molecular weight of 509.04 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 139594638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).