1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C23H34N6O — CID 111348658

About 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111348658) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
• PubChem CID: 111348658
• Molecular Formula: C23H34N6O
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.28
• IUPAC Name: 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
• SMILES: CCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C23H34N6O/c1-2-24-23(25-14-6-18-28-17-5-3-4-8-22(28)30)26-16-13-20-9-11-21(12-10-20)29-19-7-15-27-29/h7,9-12,15,19H,2-6,8,13-14,16-18H2,1H3,(H2,24,25,26)
• InChIKey: PHVYKNFRWLMOKZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	2.76
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-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111348658) is 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?

The canonical SMILES for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCc1ccc(-n2cccn2)cc1.

What is the InChIKey of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?

The InChIKey is PHVYKNFRWLMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-2-24-23(25-14-6-18-28-17-5-3-4-8-22(28)30)26-16-13-20-9-11-21(12-10-20)29-19-7-15-27-29/h7,9-12,15,19H,2-6,8,13-14,16-18H2,1H3,(H2,24,25,26).

What are the key properties of 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?

1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 410.57 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111348658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).