1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

C22H40IN5 — CID 111752565

About 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111752565) has the molecular formula C22H40IN5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111752565
• Molecular Formula: C22H40IN5
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1ccc(C)cc1)NCCN1CCC(N(C)C)CC1.I
• InChI: InChI=1S/C22H39N5.HI/c1-5-6-13-23-22(25-18-20-9-7-19(2)8-10-20)24-14-17-27-15-11-21(12-16-27)26(3)4;/h7-10,21H,5-6,11-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: ZDLOITZUDXKWSL-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 42.90 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	501.50
LogP ≤ 5	3.47
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-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111752565) is 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1ccc(C)cc1)NCCN1CCC(N(C)C)CC1.I.

What is the InChIKey of 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is ZDLOITZUDXKWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5.HI/c1-5-6-13-23-22(25-18-20-9-7-19(2)8-10-20)24-14-17-27-15-11-21(12-16-27)26(3)4;/h7-10,21H,5-6,11-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?

1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 501.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111752565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).