1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C21H39N5O2 — CID 111398995

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111398995) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
• PubChem CID: 111398995
• Molecular Formula: C21H39N5O2
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.31
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
• SMILES: CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCOCc1ccco1
• InChI: InChI=1S/C21H39N5O2/c1-5-22-21(23-9-7-14-27-17-19-8-6-15-28-19)24-16-20(18(2)3)26-12-10-25(4)11-13-26/h6,8,15,18,20H,5,7,9-14,16-17H2,1-4H3,(H2,22,23,24)
• InChIKey: OKANJLRQQNCWBV-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111398995) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCCOCc1ccco1.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

The InChIKey is OKANJLRQQNCWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-5-22-21(23-9-7-14-27-17-19-8-6-15-28-19)24-16-20(18(2)3)26-12-10-25(4)11-13-26/h6,8,15,18,20H,5,7,9-14,16-17H2,1-4H3,(H2,22,23,24).

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 393.58 g/mol, XLogP of 2.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111398995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).