1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C23H30IN5O4 — CID 111879352

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111879352) has the molecular formula C23H30IN5O4 and a molecular weight of 567.43 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111879352
• Molecular Formula: C23H30IN5O4
• Molecular Weight: 567.43 g/mol
• Exact Mass: 567.13
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C23H29N5O4.HI/c1-24-23(27-14-18-8-9-19(31-2)12-20(18)32-3)26-13-16-4-6-17(7-5-16)22(30)28-11-10-25-21(29)15-28;/h4-9,12H,10-11,13-15H2,1-3H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: MGMZPYVSYCNQJX-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 104.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.43
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111879352) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccc(OC)cc1OC.I.

What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is MGMZPYVSYCNQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4.HI/c1-24-23(27-14-18-8-9-19(31-2)12-20(18)32-3)26-13-16-4-6-17(7-5-16)22(30)28-11-10-25-21(29)15-28;/h4-9,12H,10-11,13-15H2,1-3H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 567.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111879352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).