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

C24H32IN5O3 — CID 111271496

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111271496) has the molecular formula C24H32IN5O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111271496
• Molecular Formula: C24H32IN5O3
• Molecular Weight: 565.46 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)N(C)Cc1ccc(OC)cc1.I
• InChI: InChI=1S/C24H31N5O3.HI/c1-4-25-24(28(2)16-19-7-11-21(32-3)12-8-19)27-15-18-5-9-20(10-6-18)23(31)29-14-13-26-22(30)17-29;/h5-12H,4,13-17H2,1-3H3,(H,25,27)(H,26,30);1H
• InChIKey: GIADKBJPUCDKHZ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	2.48
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 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111271496) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)N(C)Cc1ccc(OC)cc1.I.

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

The InChIKey is GIADKBJPUCDKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.HI/c1-4-25-24(28(2)16-19-7-11-21(32-3)12-8-19)27-15-18-5-9-20(10-6-18)23(31)29-14-13-26-22(30)17-29;/h5-12H,4,13-17H2,1-3H3,(H,25,27)(H,26,30);1H.

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111271496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).