1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C23H39IN4O2 — CID 111347885

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111347885) has the molecular formula C23H39IN4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111347885
• Molecular Formula: C23H39IN4O2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1ccc(OC)cc1)NCCCN1CCCCCC1=O.I
• InChI: InChI=1S/C23H38N4O2.HI/c1-5-24-22(25-15-9-17-27-16-8-6-7-10-21(27)28)26-18-23(2,3)19-11-13-20(29-4)14-12-19;/h11-14H,5-10,15-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: UMVABQPDCMSVKH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111347885) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(OC)cc1)NCCCN1CCCCCC1=O.I.

What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is UMVABQPDCMSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2.HI/c1-5-24-22(25-15-9-17-27-16-8-6-7-10-21(27)28)26-18-23(2,3)19-11-13-20(29-4)14-12-19;/h11-14H,5-10,15-18H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111347885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).