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

C27H38IN5O — CID 111558694

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111558694) has the molecular formula C27H38IN5O and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111558694
• Molecular Formula: C27H38IN5O
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc(CN2CCCCC2)cc1.I
• InChI: InChI=1S/C27H37N5O.HI/c1-28-27(29-15-7-10-26(33)32-20-24-8-3-4-9-25(24)21-32)30-18-22-11-13-23(14-12-22)19-31-16-5-2-6-17-31;/h3-4,8-9,11-14H,2,5-7,10,15-21H2,1H3,(H2,28,29,30);1H
• InChIKey: XCBFSCBADIOJFV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111558694) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCCC(=O)N1Cc2ccccc2C1)NCc1ccc(CN2CCCCC2)cc1.I.

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

The InChIKey is XCBFSCBADIOJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O.HI/c1-28-27(29-15-7-10-26(33)32-20-24-8-3-4-9-25(24)21-32)30-18-22-11-13-23(14-12-22)19-31-16-5-2-6-17-31;/h3-4,8-9,11-14H,2,5-7,10,15-21H2,1H3,(H2,28,29,30);1H.

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

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).