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

C27H40IN5O — CID 111394138

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

2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111394138) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111394138
• Molecular Formula: C27H40IN5O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.23
• IUPAC Name: 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(CN2CCCC2)cc1)NCC(c1cccc(C)c1)N1CCOCC1.I
• InChI: InChI=1S/C27H39N5O.HI/c1-22-6-5-7-25(18-22)26(32-14-16-33-17-15-32)20-30-27(28-2)29-19-23-8-10-24(11-9-23)21-31-12-3-4-13-31;/h5-11,18,26H,3-4,12-17,19-21H2,1-2H3,(H2,28,29,30);1H
• InChIKey: SQRMNRIXZMQONL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.95
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-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111394138) is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CN2CCCC2)cc1)NCC(c1cccc(C)c1)N1CCOCC1.I.

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

The InChIKey is SQRMNRIXZMQONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-22-6-5-7-25(18-22)26(32-14-16-33-17-15-32)20-30-27(28-2)29-19-23-8-10-24(11-9-23)21-31-12-3-4-13-31;/h5-11,18,26H,3-4,12-17,19-21H2,1-2H3,(H2,28,29,30);1H.

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

2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111394138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).