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

C25H35IN4O3 — CID 111559073

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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111559073) has the molecular formula C25H35IN4O3 and a molecular weight of 566.48 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111559073
• Molecular Formula: C25H35IN4O3
• Molecular Weight: 566.48 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C25H34N4O3.HI/c1-4-26-25(28-15-13-19-11-12-22(31-2)23(16-19)32-3)27-14-7-10-24(30)29-17-20-8-5-6-9-21(20)18-29;/h5-6,8-9,11-12,16H,4,7,10,13-15,17-18H2,1-3H3,(H2,26,27,28);1H
• InChIKey: PZPURSCTDHVWQJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	3.74
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 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111559073) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NCCc1ccc(OC)c(OC)c1.I.

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

The InChIKey is PZPURSCTDHVWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3.HI/c1-4-26-25(28-15-13-19-11-12-22(31-2)23(16-19)32-3)27-14-7-10-24(30)29-17-20-8-5-6-9-21(20)18-29;/h5-6,8-9,11-12,16H,4,7,10,13-15,17-18H2,1-3H3,(H2,26,27,28);1H.

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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111559073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).