1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine

C30H44N4O5 — CID 162838189

About 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine

1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine (PubChem CID 162838189) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
• PubChem CID: 162838189
• Molecular Formula: C30H44N4O5
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.33
• IUPAC Name: 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
• SMILES: CCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(N/C(N)=N/C)c(O)c(OCCNC)c1
• InChI: InChI=1S/C30H44N4O5/c1-5-6-7-8-21(9-12-24(35)13-10-22-11-14-26(36)27(19-22)38-4)17-23-18-25(34-30(31)33-3)29(37)28(20-23)39-16-15-32-2/h9,11-12,14,18-21,32,36-37H,5-8,10,13,15-17H2,1-4H3,(H3,31,33,34)/t21-/m1/s1
• InChIKey: ZNCRKCHZEFILDK-OAQYLSRUSA-N
• XLogP: 4.56
• TPSA: 138.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine (CID 162838189) is 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine.

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

The canonical SMILES for 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine is CCCCC[C@H](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-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?

The InChIKey is ZNCRKCHZEFILDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H44N4O5/c1-5-6-7-8-21(9-12-24(35)13-10-22-11-14-26(36)27(19-22)38-4)17-23-18-25(34-30(31)33-3)29(37)28(20-23)39-16-15-32-2/h9,11-12,14,18-21,32,36-37H,5-8,10,13,15-17H2,1-4H3,(H3,31,33,34)/t21-/m1/s1.

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

1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine has a molecular weight of 540.71 g/mol, XLogP of 4.56, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine is sourced from PubChem (CID 162838189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).