N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide

C28H39N3O8 — CID 6366824

About N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide

N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide (PubChem CID 6366824) has the molecular formula C28H39N3O8 and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 6366824
• Molecular Formula: C28H39N3O8
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.27
• IUPAC Name: N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide
• SMILES: CCN(CC)CCNC(=O)/C=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C28H39N3O8/c1-9-31(10-2)12-11-29-25(32)17-20(18-13-21(34-3)26(38-7)22(14-18)35-4)30-28(33)19-15-23(36-5)27(39-8)24(16-19)37-6/h13-17H,9-12H2,1-8H3,(H,29,32)(H,30,33)/b20-17-
• InChIKey: ROXHPLUHHGPGDM-JZJYNLBNSA-N
• XLogP: 2.97
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide (CID 6366824) is N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide is CCN(CC)CCNC(=O)/C=C(\NC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide?

The InChIKey is ROXHPLUHHGPGDM-JZJYNLBNSA-N. The full InChI is InChI=1S/C28H39N3O8/c1-9-31(10-2)12-11-29-25(32)17-20(18-13-21(34-3)26(38-7)22(14-18)35-4)30-28(33)19-15-23(36-5)27(39-8)24(16-19)37-6/h13-17H,9-12H2,1-8H3,(H,29,32)(H,30,33)/b20-17-.

What are the key properties of N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide?

N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide has a molecular weight of 545.63 g/mol, XLogP of 2.97, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 6366824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).