1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide

C22H37IN4O — CID 111828822

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111828822) has the molecular formula C22H37IN4O and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
• PubChem CID: 111828822
• Molecular Formula: C22H37IN4O
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
• SMILES: CCCCCCC(C)N/C(=N\C)NCCCC(=O)N1Cc2ccccc2C1.I
• InChI: InChI=1S/C22H36N4O.HI/c1-4-5-6-7-11-18(2)25-22(23-3)24-15-10-14-21(27)26-16-19-12-8-9-13-20(19)17-26;/h8-9,12-13,18H,4-7,10-11,14-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: UZXQKWAAYCPKKI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide (CID 111828822) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N\C)NCCCC(=O)N1Cc2ccccc2C1.I.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?

The InChIKey is UZXQKWAAYCPKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O.HI/c1-4-5-6-7-11-18(2)25-22(23-3)24-15-10-14-21(27)26-16-19-12-8-9-13-20(19)17-26;/h8-9,12-13,18H,4-7,10-11,14-17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide?

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111828822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).