1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C22H35N5O2 — CID 111574981

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111574981) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
• PubChem CID: 111574981
• Molecular Formula: C22H35N5O2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.28
• IUPAC Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
• SMILES: CCN/C(=N\CC(C)Cn1cccn1)NCCCc1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C22H35N5O2/c1-5-23-22(25-16-18(3)17-27-14-8-13-26-27)24-12-7-9-19-10-11-20(28-4)21(15-19)29-6-2/h8,10-11,13-15,18H,5-7,9,12,16-17H2,1-4H3,(H2,23,24,25)
• InChIKey: MYPKQRIMUGKVBU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?

The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111574981) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?

The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(C)Cn1cccn1)NCCCc1ccc(OC)c(OCC)c1.

What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?

The InChIKey is MYPKQRIMUGKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-5-23-22(25-16-18(3)17-27-14-8-13-26-27)24-12-7-9-19-10-11-20(28-4)21(15-19)29-6-2/h8,10-11,13-15,18H,5-7,9,12,16-17H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 401.56 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111574981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).