1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

C20H37IN6O — CID 111008824

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111008824) has the molecular formula C20H37IN6O and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111008824
• Molecular Formula: C20H37IN6O
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.21
• IUPAC Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCN1CCCN(C)CC1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C20H36N6O.HI/c1-21-20(22-8-13-25-10-6-9-24(2)14-15-25)23-17-18(19-7-5-16-27-19)26-11-3-4-12-26;/h5,7,16,18H,3-4,6,8-15,17H2,1-2H3,(H2,21,22,23);1H
• InChIKey: YQYAHIWDKBWDEE-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 59.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	1.84
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 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 111008824) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCN1CCCN(C)CC1)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is YQYAHIWDKBWDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O.HI/c1-21-20(22-8-13-25-10-6-9-24(2)14-15-25)23-17-18(19-7-5-16-27-19)26-11-3-4-12-26;/h5,7,16,18H,3-4,6,8-15,17H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).