1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C21H38IN5O — CID 111780000

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111780000) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111780000
• Molecular Formula: C21H38IN5O
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.21
• IUPAC Name: 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCC(CCN/C(=N/C)NCC(c2ccco2)N2CCCC2)CC1.I
• InChI: InChI=1S/C21H37N5O.HI/c1-3-25-14-9-18(10-15-25)8-11-23-21(22-2)24-17-19(20-7-6-16-27-20)26-12-4-5-13-26;/h6-7,16,18-19H,3-5,8-15,17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: ZMNHZOZEVIKKDG-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111780000) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is CCN1CCC(CCN/C(=N/C)NCC(c2ccco2)N2CCCC2)CC1.I.

What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is ZMNHZOZEVIKKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-3-25-14-9-18(10-15-25)8-11-23-21(22-2)24-17-19(20-7-6-16-27-20)26-12-4-5-13-26;/h6-7,16,18-19H,3-5,8-15,17H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111780000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).