1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide

C23H42IN5 — CID 111298648

About 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide

1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111298648) has the molecular formula C23H42IN5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111298648
• Molecular Formula: C23H42IN5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.25
• IUPAC Name: 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
• SMILES: CCN1CCN(C(C)CN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)CC1.I
• InChI: InChI=1S/C23H41N5.HI/c1-7-27-12-14-28(15-13-27)19(4)17-25-23(24-6)26-20(5)22-10-8-21(9-11-22)16-18(2)3;/h8-11,18-20H,7,12-17H2,1-6H3,(H2,24,25,26);1H
• InChIKey: VWBGWWWJLDAVBP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide (CID 111298648) is 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide is CCN1CCN(C(C)CN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)CC1.I.

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

The InChIKey is VWBGWWWJLDAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5.HI/c1-7-27-12-14-28(15-13-27)19(4)17-25-23(24-6)26-20(5)22-10-8-21(9-11-22)16-18(2)3;/h8-11,18-20H,7,12-17H2,1-6H3,(H2,24,25,26);1H.

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

1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 515.53 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111298648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).