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

C24H38IN5O3 — CID 109390317

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

1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109390317) has the molecular formula C24H38IN5O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109390317
• Molecular Formula: C24H38IN5O3
• Molecular Weight: 571.50 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCOC1CC(N/C(=N/C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)C1(CC)CC.I
• InChI: InChI=1S/C24H37N5O3.HI/c1-5-24(6-2)19(14-20(24)32-7-3)28-23(25-4)27-15-17-8-10-18(11-9-17)22(31)29-13-12-26-21(30)16-29;/h8-11,19-20H,5-7,12-16H2,1-4H3,(H,26,30)(H2,25,27,28);1H
• InChIKey: GNJVFMMZNVBHNR-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
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 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 109390317) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCOC1CC(N/C(=N/C)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)C1(CC)CC.I.

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

The InChIKey is GNJVFMMZNVBHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3.HI/c1-5-24(6-2)19(14-20(24)32-7-3)28-23(25-4)27-15-17-8-10-18(11-9-17)22(31)29-13-12-26-21(30)16-29;/h8-11,19-20H,5-7,12-16H2,1-4H3,(H,26,30)(H2,25,27,28);1H.

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

1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 571.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109390317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).