1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C21H33IN4O3 — CID 111400190

About 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111400190) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111400190
• Molecular Formula: C21H33IN4O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccco1)NCC(c1cccc(OC)c1)N(C)C.I
• InChI: InChI=1S/C21H32N4O3.HI/c1-22-21(23-11-7-12-27-16-19-10-6-13-28-19)24-15-20(25(2)3)17-8-5-9-18(14-17)26-4;/h5-6,8-10,13-14,20H,7,11-12,15-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: JKLQDPFXAIABLN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 71.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	3.28
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 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111400190) is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCC(c1cccc(OC)c1)N(C)C.I.

What is the InChIKey of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is JKLQDPFXAIABLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-22-21(23-11-7-12-27-16-19-10-6-13-28-19)24-15-20(25(2)3)17-8-5-9-18(14-17)26-4;/h5-6,8-10,13-14,20H,7,11-12,15-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111400190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).