1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C23H38N4O3 — CID 111692892

About 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111692892) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
• PubChem CID: 111692892
• Molecular Formula: C23H38N4O3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.29
• IUPAC Name: 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
• SMILES: CCCCOCCOCCN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C23H38N4O3/c1-3-4-15-29-17-18-30-16-12-25-23(24-2)26-19-20-8-10-21(11-9-20)22(28)27-13-6-5-7-14-27/h8-11H,3-7,12-19H2,1-2H3,(H2,24,25,26)
• InChIKey: GTBDWRSYPZLVII-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?

The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111692892) is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?

The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCCCOCCOCCN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1.

What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?

The InChIKey is GTBDWRSYPZLVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-3-4-15-29-17-18-30-16-12-25-23(24-2)26-19-20-8-10-21(11-9-20)22(28)27-13-6-5-7-14-27/h8-11H,3-7,12-19H2,1-2H3,(H2,24,25,26).

What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111692892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).