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

C22H40IN5O2 — CID 110055083

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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110055083) has the molecular formula C22H40IN5O2 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110055083
• Molecular Formula: C22H40IN5O2
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: CCN1CCCC1C/N=C(\NCCc1ccco1)NC1CCN(CCOC)CC1.I
• InChI: InChI=1S/C22H39N5O2.HI/c1-3-27-12-4-6-20(27)18-24-22(23-11-8-21-7-5-16-29-21)25-19-9-13-26(14-10-19)15-17-28-2;/h5,7,16,19-20H,3-4,6,8-15,17-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: UEZBTTWQPMQJTM-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 65.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide (CID 110055083) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)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-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide?

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

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

The InChIKey is UEZBTTWQPMQJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2.HI/c1-3-27-12-4-6-20(27)18-24-22(23-11-8-21-7-5-16-29-21)25-19-9-13-26(14-10-19)15-17-28-2;/h5,7,16,19-20H,3-4,6,8-15,17-18H2,1-2H3,(H2,23,24,25);1H.

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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 2.57, 10 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-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110055083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).