1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide

C24H36IN5O2 — CID 110059911

About 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 110059911) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 110059911
• Molecular Formula: C24H36IN5O2
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.19
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: CCC(=O)N1CCC(N/C(=N/CCCN(C)c2ccccc2)NCCc2ccco2)C1.I
• InChI: InChI=1S/C24H35N5O2.HI/c1-3-23(30)29-17-13-20(19-29)27-24(26-15-12-22-11-7-18-31-22)25-14-8-16-28(2)21-9-5-4-6-10-21;/h4-7,9-11,18,20H,3,8,12-17,19H2,1-2H3,(H2,25,26,27);1H
• InChIKey: VNHKVQANZUUMPI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 73.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide (CID 110059911) is 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide is CCC(=O)N1CCC(N/C(=N/CCCN(C)c2ccccc2)NCCc2ccco2)C1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?

The InChIKey is VNHKVQANZUUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-3-23(30)29-17-13-20(19-29)27-24(26-15-12-22-11-7-18-31-22)25-14-8-16-28(2)21-9-5-4-6-10-21;/h4-7,9-11,18,20H,3,8,12-17,19H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 110059911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).