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

C23H31IN4O3 — CID 111558696

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111558696) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111558696
• Molecular Formula: C23H31IN4O3
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.14
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCOc1ccc(OC)cc1.I
• InChI: InChI=1S/C23H30N4O3.HI/c1-24-23(26-14-15-30-21-11-9-20(29-2)10-12-21)25-13-5-8-22(28)27-16-18-6-3-4-7-19(18)17-27;/h3-4,6-7,9-12H,5,8,13-17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: OEXZKNQPXNCWNX-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111558696) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCCOc1ccc(OC)cc1.I.

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

The InChIKey is OEXZKNQPXNCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-24-23(26-14-15-30-21-11-9-20(29-2)10-12-21)25-13-5-8-22(28)27-16-18-6-3-4-7-19(18)17-27;/h3-4,6-7,9-12H,5,8,13-17H2,1-2H3,(H2,24,25,26);1H.

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111558696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).