1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

C22H34N4O2 — CID 111663171

About 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (PubChem CID 111663171) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
• PubChem CID: 111663171
• Molecular Formula: C22H34N4O2
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.27
• IUPAC Name: 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCN(C)Cc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c1-5-23-21(25-17-22(3,27)20-13-12-18(2)28-20)24-14-9-15-26(4)16-19-10-7-6-8-11-19/h6-8,10-13,27H,5,9,14-17H2,1-4H3,(H2,23,24,25)
• InChIKey: FCSWQCHUMWCIGS-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?

The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine (CID 111663171) is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCN(C)Cc1ccccc1.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?

The InChIKey is FCSWQCHUMWCIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-5-23-21(25-17-22(3,27)20-13-12-18(2)28-20)24-14-9-15-26(4)16-19-10-7-6-8-11-19/h6-8,10-13,27H,5,9,14-17H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine?

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine has a molecular weight of 386.54 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine is sourced from PubChem (CID 111663171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).