3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide

C26H28N4O6 — CID 68955710

About 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide

3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide (PubChem CID 68955710) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
• PubChem CID: 68955710
• Molecular Formula: C26H28N4O6
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.20
• IUPAC Name: 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
• SMILES: COc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(NC(=O)c3cc(N)cc(N)c3)c2)c(OC)c1
• InChI: InChI=1S/C26H28N4O6/c1-33-19-13-23(35-3)20(24(14-19)36-4)6-8-25(31)29-18-5-7-22(34-2)21(12-18)30-26(32)15-9-16(27)11-17(28)10-15/h5-14H,27-28H2,1-4H3,(H,29,31)(H,30,32)
• InChIKey: BHEGQTOXRTUDQK-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 147.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide?

The IUPAC name of 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide (CID 68955710) is 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide.

What is the SMILES notation for 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide?

The canonical SMILES for 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide is COc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(NC(=O)c3cc(N)cc(N)c3)c2)c(OC)c1.

What is the InChIKey of 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide?

The InChIKey is BHEGQTOXRTUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-33-19-13-23(35-3)20(24(14-19)36-4)6-8-25(31)29-18-5-7-22(34-2)21(12-18)30-26(32)15-9-16(27)11-17(28)10-15/h5-14H,27-28H2,1-4H3,(H,29,31)(H,30,32).

What are the key properties of 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide?

3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide has a molecular weight of 492.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide is sourced from PubChem (CID 68955710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).