1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C24H38IN5O2 — CID 111398810

About 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111398810) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111398810
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccco1)NCCCN1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-25-24(27-12-7-18-30-21-23-10-5-19-31-23)26-11-6-13-28-14-16-29(17-15-28)20-22-8-3-2-4-9-22;/h2-5,8-10,19H,6-7,11-18,20-21H2,1H3,(H2,25,26,27);1H
• InChIKey: LMQRYGIZXLEDAB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111398810) is 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCCCN1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is LMQRYGIZXLEDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-25-24(27-12-7-18-30-21-23-10-5-19-31-23)26-11-6-13-28-14-16-29(17-15-28)20-22-8-3-2-4-9-22;/h2-5,8-10,19H,6-7,11-18,20-21H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111398810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).