1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H31IN6O — CID 111558688

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111558688) has the molecular formula C25H31IN6O and a molecular weight of 558.47 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111558688
• Molecular Formula: C25H31IN6O
• Molecular Weight: 558.47 g/mol
• Exact Mass: 558.16
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C25H30N6O.HI/c1-26-25(28-16-20-8-2-3-11-23(20)19-31-15-7-14-29-31)27-13-6-12-24(32)30-17-21-9-4-5-10-22(21)18-30;/h2-5,7-11,14-15H,6,12-13,16-19H2,1H3,(H2,26,27,28);1H
• InChIKey: FXESXDCCKDMHFA-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	3.54
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]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111558688) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccccc1Cn1cccn1.I.

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

The InChIKey is FXESXDCCKDMHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O.HI/c1-26-25(28-16-20-8-2-3-11-23(20)19-31-15-7-14-29-31)27-13-6-12-24(32)30-17-21-9-4-5-10-22(21)18-30;/h2-5,7-11,14-15H,6,12-13,16-19H2,1H3,(H2,26,27,28);1H.

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.47 g/mol, XLogP of 3.54, 8 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]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).