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

C26H36IN5O2 — CID 111412249

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

2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111412249) has the molecular formula C26H36IN5O2 and a molecular weight of 577.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111412249
• Molecular Formula: C26H36IN5O2
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.19
• IUPAC Name: 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(c1ccc(C)cc1)N1CCOCC1.I
• InChI: InChI=1S/C26H35N5O2.HI/c1-20-5-9-22(10-6-20)24(30-14-16-33-17-15-30)19-29-26(27-2)28-18-21-7-11-23(12-8-21)31-13-3-4-25(31)32;/h5-12,24H,3-4,13-19H2,1-2H3,(H2,27,28,29);1H
• InChIKey: HQBJVGXSHFOFNO-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111412249) is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(c1ccc(C)cc1)N1CCOCC1.I.

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

The InChIKey is HQBJVGXSHFOFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.HI/c1-20-5-9-22(10-6-20)24(30-14-16-33-17-15-30)19-29-26(27-2)28-18-21-7-11-23(12-8-21)31-13-3-4-25(31)32;/h5-12,24H,3-4,13-19H2,1-2H3,(H2,27,28,29);1H.

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

2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).