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

C24H32IN5O2 — CID 111286688

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111286688) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111286688
• Molecular Formula: C24H32IN5O2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.16
• IUPAC Name: 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)N(C)Cc1ccccc1C.I
• InChI: InChI=1S/C24H31N5O2.HI/c1-4-25-24(28(3)16-21-8-6-5-7-18(21)2)27-15-19-9-11-20(12-10-19)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: LJUPAYDQNHPANA-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111286688) is 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)N(C)Cc1ccccc1C.I.

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

The InChIKey is LJUPAYDQNHPANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-4-25-24(28(3)16-21-8-6-5-7-18(21)2)27-15-19-9-11-20(12-10-19)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-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).