1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide

C24H47IN6O — CID 111567248

About 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111567248) has the molecular formula C24H47IN6O and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111567248
• Molecular Formula: C24H47IN6O
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.29
• IUPAC Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN1CCN(C(=O)C2CCC2)CC1)NCC(C(C)C)N1CCCCCC1.I
• InChI: InChI=1S/C24H46N6O.HI/c1-20(2)22(29-12-6-4-5-7-13-29)19-27-24(25-3)26-11-14-28-15-17-30(18-16-28)23(31)21-9-8-10-21;/h20-22H,4-19H2,1-3H3,(H2,25,26,27);1H
• InChIKey: ZBYKGOYOPBVNOS-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	2.61
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-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide (CID 111567248) is 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN1CCN(C(=O)C2CCC2)CC1)NCC(C(C)C)N1CCCCCC1.I.

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

The InChIKey is ZBYKGOYOPBVNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O.HI/c1-20(2)22(29-12-6-4-5-7-13-29)19-27-24(25-3)26-11-14-28-15-17-30(18-16-28)23(31)21-9-8-10-21;/h20-22H,4-19H2,1-3H3,(H2,25,26,27);1H.

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

1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 562.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111567248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).