1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

C21H38IN5O — CID 111641609

About 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111641609) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111641609
• Molecular Formula: C21H38IN5O
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.21
• IUPAC Name: 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1CCCN(C)CC1.I
• InChI: InChI=1S/C21H37N5O.HI/c1-18(19-6-8-20(27-4)9-7-19)10-11-23-21(22-2)24-12-15-26-14-5-13-25(3)16-17-26;/h6-9,18H,5,10-17H2,1-4H3,(H2,22,23,24);1H
• InChIKey: PMPLWTWJDXUSBU-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 52.13 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	2.61
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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 111641609) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1CCCN(C)CC1.I.

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

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

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

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111641609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).