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

C21H36IN5O — CID 111348113

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

1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348113) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111348113
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCCCC1=O)NCCN(C)c1ccccc1.I
• InChI: InChI=1S/C21H35N5O.HI/c1-3-22-21(24-15-18-25(2)19-11-6-4-7-12-19)23-14-10-17-26-16-9-5-8-13-20(26)27;/h4,6-7,11-12H,3,5,8-10,13-18H2,1-2H3,(H2,22,23,24);1H
• InChIKey: AZURKFSRASIPIT-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	3.09
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-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348113) is 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

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

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

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

The InChIKey is AZURKFSRASIPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-3-22-21(24-15-18-25(2)19-11-6-4-7-12-19)23-14-10-17-26-16-9-5-8-13-20(26)27;/h4,6-7,11-12H,3,5,8-10,13-18H2,1-2H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).