1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H35IN4O3 — CID 111377768

About 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377768) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111377768
• Molecular Formula: C23H35IN4O3
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1ccc(N(C)C)cc1)NCc1cc(OC)c(OC)c(OC)c1.I
• InChI: InChI=1S/C23H34N4O3.HI/c1-24-23(25-13-7-8-17-9-11-19(12-10-17)27(2)3)26-16-18-14-20(28-4)22(30-6)21(15-18)29-5;/h9-12,14-15H,7-8,13,16H2,1-6H3,(H2,24,25,26);1H
• InChIKey: TUFQKUIVKFCFQJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377768) is 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCc1ccc(N(C)C)cc1)NCc1cc(OC)c(OC)c(OC)c1.I.

What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is TUFQKUIVKFCFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-24-23(25-13-7-8-17-9-11-19(12-10-17)27(2)3)26-16-18-14-20(28-4)22(30-6)21(15-18)29-5;/h9-12,14-15H,7-8,13,16H2,1-6H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).