1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine

C32H46N4O6 — CID 163084718

About 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine

1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine (PubChem CID 163084718) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
• PubChem CID: 163084718
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
• SMILES: CCC(CC=O)CCC(C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(N/C(N)=N/C)c(O)c(OCCNC)c1
• InChI: InChI=1S/C32H46N4O6/c1-5-22(14-16-37)6-7-23(8-11-26(38)12-9-24-10-13-28(39)29(20-24)41-4)18-25-19-27(36-32(33)35-3)31(40)30(21-25)42-17-15-34-2/h8,10-11,13,16,19-23,34,39-40H,5-7,9,12,14-15,17-18H2,1-4H3,(H3,33,35,36)
• InChIKey: IAHMUJIPLWETMO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 155.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?

The IUPAC name of 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine (CID 163084718) is 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine.

What is the SMILES notation for 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?

The canonical SMILES for 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine is CCC(CC=O)CCC(C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(N/C(N)=N/C)c(O)c(OCCNC)c1.

What is the InChIKey of 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?

The InChIKey is IAHMUJIPLWETMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O6/c1-5-22(14-16-37)6-7-23(8-11-26(38)12-9-24-10-13-28(39)29(20-24)41-4)18-25-19-27(36-32(33)35-3)31(40)30(21-25)42-17-15-34-2/h8,10-11,13,16,19-23,34,39-40H,5-7,9,12,14-15,17-18H2,1-4H3,(H3,33,35,36).

What are the key properties of 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?

1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine has a molecular weight of 582.74 g/mol, XLogP of 4.37, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine is sourced from PubChem (CID 163084718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).