1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

C22H39IN4O2 — CID 111945438

About 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide

1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111945438) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111945438
• Molecular Formula: C22H39IN4O2
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOCCCCN/C(=N\C)NCC1CCN(Cc2ccc(OC)cc2)CC1.I
• InChI: InChI=1S/C22H38N4O2.HI/c1-4-28-16-6-5-13-24-22(23-2)25-17-19-11-14-26(15-12-19)18-20-7-9-21(27-3)10-8-20;/h7-10,19H,4-6,11-18H2,1-3H3,(H2,23,24,25);1H
• InChIKey: ZFILVHTUVJHGDJ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111945438) is 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC1CCN(Cc2ccc(OC)cc2)CC1.I.

What is the InChIKey of 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is ZFILVHTUVJHGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-4-28-16-6-5-13-24-22(23-2)25-17-19-11-14-26(15-12-19)18-20-7-9-21(27-3)10-8-20;/h7-10,19H,4-6,11-18H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide?

1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxybutyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111945438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).