1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C23H35IN4O3 — CID 111291824

About 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111291824) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111291824
• Molecular Formula: C23H35IN4O3
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccco1)NCC(c1ccc(OC)cc1)N1CCCC1.I
• InChI: InChI=1S/C23H34N4O3.HI/c1-24-23(25-12-6-15-29-18-21-7-5-16-30-21)26-17-22(27-13-3-4-14-27)19-8-10-20(28-2)11-9-19;/h5,7-11,16,22H,3-4,6,12-15,17-18H2,1-2H3,(H2,24,25,26);1H
• InChIKey: MMQNUIVNOGEJMM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	3.82
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-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111291824) is 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCC(c1ccc(OC)cc1)N1CCCC1.I.

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

The InChIKey is MMQNUIVNOGEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-24-23(25-12-6-15-29-18-21-7-5-16-30-21)26-17-22(27-13-3-4-14-27)19-8-10-20(28-2)11-9-19;/h5,7-11,16,22H,3-4,6,12-15,17-18H2,1-2H3,(H2,24,25,26);1H.

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

1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111291824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).