2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide

C23H42IN5O2 — CID 110055501

About 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110055501) has the molecular formula C23H42IN5O2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110055501
• Molecular Formula: C23H42IN5O2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: CCN1CCCC1C/N=C(\NCCc1ccco1)NC1CCN(CCCOC)CC1.I
• InChI: InChI=1S/C23H41N5O2.HI/c1-3-28-14-4-7-21(28)19-25-23(24-12-9-22-8-5-18-30-22)26-20-10-15-27(16-11-20)13-6-17-29-2;/h5,8,18,20-21H,3-4,6-7,9-17,19H2,1-2H3,(H2,24,25,26);1H
• InChIKey: ZUHIMUHKDAAHDY-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 65.27 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	547.53
LogP ≤ 5	2.96
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 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide (CID 110055501) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\NCCc1ccco1)NC1CCN(CCCOC)CC1.I.

What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is ZUHIMUHKDAAHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2.HI/c1-3-28-14-4-7-21(28)19-25-23(24-12-9-22-8-5-18-30-22)26-20-10-15-27(16-11-20)13-6-17-29-2;/h5,8,18,20-21H,3-4,6-7,9-17,19H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide?

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 547.53 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110055501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).