1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C22H26IN5O4 — CID 111843799

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111843799) has the molecular formula C22H26IN5O4 and a molecular weight of 551.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111843799
• Molecular Formula: C22H26IN5O4
• Molecular Weight: 551.39 g/mol
• Exact Mass: 551.10
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C22H25N5O4.HI/c1-23-22(26-12-16-4-7-18-19(10-16)31-14-30-18)25-11-15-2-5-17(6-3-15)21(29)27-9-8-24-20(28)13-27;/h2-7,10H,8-9,11-14H2,1H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: ITSQAZMUNJFYME-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 104.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	1.47
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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111843799) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is ITSQAZMUNJFYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4.HI/c1-23-22(26-12-16-4-7-18-19(10-16)31-14-30-18)25-11-15-2-5-17(6-3-15)21(29)27-9-8-24-20(28)13-27;/h2-7,10H,8-9,11-14H2,1H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.39 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111843799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).