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

C21H30IN5OS — CID 109425229

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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109425229) has the molecular formula C21H30IN5OS and a molecular weight of 527.48 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109425229
• Molecular Formula: C21H30IN5OS
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.12
• IUPAC Name: 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C21H29N5OS.HI/c1-4-22-21(25(3)14-19-15-28-16(2)24-19)23-11-7-10-20(27)26-12-17-8-5-6-9-18(17)13-26;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H,22,23);1H
• InChIKey: DRVPZEQZPKAQKY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 60.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
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]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109425229) is 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)N(C)Cc1csc(C)n1.I.

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

The InChIKey is DRVPZEQZPKAQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS.HI/c1-4-22-21(25(3)14-19-15-28-16(2)24-19)23-11-7-10-20(27)26-12-17-8-5-6-9-18(17)13-26;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H,22,23);1H.

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

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 527.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 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]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109425229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).