1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

C22H45IN6O — CID 111826758

About 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (PubChem CID 111826758) has the molecular formula C22H45IN6O and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 111826758
• Molecular Formula: C22H45IN6O
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.27
• IUPAC Name: 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCN(C(=O)C2CCC2)CC1.I
• InChI: InChI=1S/C22H44N6O.HI/c1-5-26(6-2)13-8-9-19(3)25-22(23-4)24-12-14-27-15-17-28(18-16-27)21(29)20-10-7-11-20;/h19-20H,5-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: SVQWHTGEBALQCD-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (CID 111826758) is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCCN1CCN(C(=O)C2CCC2)CC1.I.

What is the InChIKey of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?

The InChIKey is SVQWHTGEBALQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O.HI/c1-5-26(6-2)13-8-9-19(3)25-22(23-4)24-12-14-27-15-17-28(18-16-27)21(29)20-10-7-11-20;/h19-20H,5-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide has a molecular weight of 536.55 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111826758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).