1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

C21H38IN5O2 — CID 111679503

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111679503) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111679503
• Molecular Formula: C21H38IN5O2
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C21H37N5O2.HI/c1-18(28-20-9-5-8-19(16-20)27-4)17-24-21(22-2)23-10-6-12-26-13-7-11-25(3)14-15-26;/h5,8-9,16,18H,6-7,10-15,17H2,1-4H3,(H2,22,23,24);1H
• InChIKey: JXAQEZVZLCJNQV-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	2.27
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-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 111679503) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCN(C)CC1)NCC(C)Oc1cccc(OC)c1.I.

What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is JXAQEZVZLCJNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-18(28-20-9-5-8-19(16-20)27-4)17-24-21(22-2)23-10-6-12-26-13-7-11-25(3)14-15-26;/h5,8-9,16,18H,6-7,10-15,17H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111679503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).