1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide

C22H35IN4O2 — CID 111623463

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (PubChem CID 111623463) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111623463
• Molecular Formula: C22H35IN4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCC(=O)N1CCc2ccccc21)NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C22H34N4O2.HI/c1-22(2,3)20-17(9-7-13-28-20)14-24-21(23-4)25-15-19(27)26-12-11-16-8-5-6-10-18(16)26;/h5-6,8,10,17,20H,7,9,11-15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: TURVJNPHXPUBQN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	3.20
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-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (CID 111623463) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(=O)N1CCc2ccccc21)NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The InChIKey is TURVJNPHXPUBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-22(2,3)20-17(9-7-13-28-20)14-24-21(23-4)25-15-19(27)26-12-11-16-8-5-6-10-18(16)26;/h5-6,8,10,17,20H,7,9,11-15H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111623463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).