1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C22H39IN4O3S — CID 111710736

About 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111710736) has the molecular formula C22H39IN4O3S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111710736
• Molecular Formula: C22H39IN4O3S
• Molecular Weight: 566.55 g/mol
• Exact Mass: 566.18
• IUPAC Name: 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NCC(OC)C(C)(C)C.I
• InChI: InChI=1S/C22H38N4O3S.HI/c1-6-23-21(25-17-20(29-5)22(2,3)4)24-16-18-11-10-12-19(15-18)30(27,28)26-13-8-7-9-14-26;/h10-12,15,20H,6-9,13-14,16-17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: BOHIHSSYLWYZBY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	3.60
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-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111710736) is 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NCC(OC)C(C)(C)C.I.

What is the InChIKey of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is BOHIHSSYLWYZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S.HI/c1-6-23-21(25-17-20(29-5)22(2,3)4)24-16-18-11-10-12-19(15-18)30(27,28)26-13-8-7-9-14-26;/h10-12,15,20H,6-9,13-14,16-17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111710736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).