1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C27H36N4O2 — CID 134111480

About 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 134111480) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 134111480
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: CC1CCCCC1N/C(=N\CCCN1CCCC1=O)Nc1cc(-c2ccccc2)ccc1O
• InChI: InChI=1S/C27H36N4O2/c1-20-9-5-6-12-23(20)29-27(28-16-8-18-31-17-7-13-26(31)33)30-24-19-22(14-15-25(24)32)21-10-3-2-4-11-21/h2-4,10-11,14-15,19-20,23,32H,5-9,12-13,16-18H2,1H3,(H2,28,29,30)
• InChIKey: IBEVINIVDUIWAH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The IUPAC name of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 134111480) is 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

What is the SMILES notation for 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The canonical SMILES for 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CC1CCCCC1N/C(=N\CCCN1CCCC1=O)Nc1cc(-c2ccccc2)ccc1O.

What is the InChIKey of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The InChIKey is IBEVINIVDUIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-20-9-5-6-12-23(20)29-27(28-16-8-18-31-17-7-13-26(31)33)30-24-19-22(14-15-25(24)32)21-10-3-2-4-11-21/h2-4,10-11,14-15,19-20,23,32H,5-9,12-13,16-18H2,1H3,(H2,28,29,30).

What are the key properties of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 448.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 134111480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).