1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C23H40IN5O — CID 111348209

About 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348209) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111348209
• Molecular Formula: C23H40IN5O
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCCCC1=O)NCCCCN(C)c1ccccc1.I
• InChI: InChI=1S/C23H39N5O.HI/c1-3-24-23(26-17-12-20-28-19-10-5-8-15-22(28)29)25-16-9-11-18-27(2)21-13-6-4-7-14-21;/h4,6-7,13-14H,3,5,8-12,15-20H2,1-2H3,(H2,24,25,26);1H
• InChIKey: LNIXCYMVUNCYSO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	3.87
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-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348209) is 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1=O)NCCCCN(C)c1ccccc1.I.

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

The InChIKey is LNIXCYMVUNCYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-3-24-23(26-17-12-20-28-19-10-5-8-15-22(28)29)25-16-9-11-18-27(2)21-13-6-4-7-14-21;/h4,6-7,13-14H,3,5,8-12,15-20H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(N-methylanilino)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).