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

C24H36IN5 — CID 111797557

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

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797557) has the molecular formula C24H36IN5 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111797557
• Molecular Formula: C24H36IN5
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.20
• IUPAC Name: 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1ccc(N(C)C)cc1C.I
• InChI: InChI=1S/C24H35N5.HI/c1-19-15-23(28(3)4)12-11-22(19)17-27-24(25-2)26-16-20-7-9-21(10-8-20)18-29-13-5-6-14-29;/h7-12,15H,5-6,13-14,16-18H2,1-4H3,(H2,25,26,27);1H
• InChIKey: LZDPZHUQVXTDCG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111797557) is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1ccc(N(C)C)cc1C.I.

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

The InChIKey is LZDPZHUQVXTDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5.HI/c1-19-15-23(28(3)4)12-11-22(19)17-27-24(25-2)26-16-20-7-9-21(10-8-20)18-29-13-5-6-14-29;/h7-12,15H,5-6,13-14,16-18H2,1-4H3,(H2,25,26,27);1H.

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

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).