2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C27H37IN4O2 — CID 111619501

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111619501) has the molecular formula C27H37IN4O2 and a molecular weight of 576.52 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111619501
• Molecular Formula: C27H37IN4O2
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(CN2CCCC2=O)c1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C27H36N4O2.HI/c1-20-10-12-23(13-11-20)26-24(8-5-15-33-26)18-30-27(28-2)29-17-21-6-3-7-22(16-21)19-31-14-4-9-25(31)32;/h3,6-7,10-13,16,24,26H,4-5,8-9,14-15,17-19H2,1-2H3,(H2,28,29,30);1H
• InChIKey: OAEBQMZBWXGPAN-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111619501) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(CN2CCCC2=O)c1)NCC1CCCOC1c1ccc(C)cc1.I.

What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OAEBQMZBWXGPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2.HI/c1-20-10-12-23(13-11-20)26-24(8-5-15-33-26)18-30-27(28-2)29-17-21-6-3-7-22(16-21)19-31-14-4-9-25(31)32;/h3,6-7,10-13,16,24,26H,4-5,8-9,14-15,17-19H2,1-2H3,(H2,28,29,30);1H.

What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 576.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111619501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).