1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

C24H38N6O — CID 111308694

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine

1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (PubChem CID 111308694) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
• PubChem CID: 111308694
• Molecular Formula: C24H38N6O
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.31
• IUPAC Name: 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCCc1cn[nH]c1C
• InChI: InChI=1S/C24H38N6O/c1-4-25-24(26-14-8-9-21-17-28-29-19(21)2)27-18-23(30-15-6-5-7-16-30)20-10-12-22(31-3)13-11-20/h10-13,17,23H,4-9,14-16,18H2,1-3H3,(H,28,29)(H2,25,26,27)
• InChIKey: JVAWEIQYBKVQAX-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 77.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
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-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine (CID 111308694) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCCc1cn[nH]c1C.

What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

The InChIKey is JVAWEIQYBKVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O/c1-4-25-24(26-14-8-9-21-17-28-29-19(21)2)27-18-23(30-15-6-5-7-16-30)20-10-12-22(31-3)13-11-20/h10-13,17,23H,4-9,14-16,18H2,1-3H3,(H,28,29)(H2,25,26,27).

What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine?

1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine has a molecular weight of 426.61 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111308694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).