1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide

C24H33IN4O — CID 111558914

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111558914) has the molecular formula C24H33IN4O and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111558914
• Molecular Formula: C24H33IN4O
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)c1ccccc1)NCCCC(=O)N1Cc2ccccc2C1.I
• InChI: InChI=1S/C24H32N4O.HI/c1-3-25-24(27-16-19(2)20-10-5-4-6-11-20)26-15-9-14-23(29)28-17-21-12-7-8-13-22(21)18-28;/h4-8,10-13,19H,3,9,14-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: XIUZBQXPEQMMJZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.29
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]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide (CID 111558914) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccccc1)NCCCC(=O)N1Cc2ccccc2C1.I.

What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?

The InChIKey is XIUZBQXPEQMMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O.HI/c1-3-25-24(27-16-19(2)20-10-5-4-6-11-20)26-15-9-14-23(29)28-17-21-12-7-8-13-22(21)18-28;/h4-8,10-13,19H,3,9,14-18H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide?

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.29, 8 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]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111558914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).