1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine

C23H33N3O3 — CID 109491507

About 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine

1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 109491507) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
• PubChem CID: 109491507
• Molecular Formula: C23H33N3O3
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.25
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1cccc(OC)c1
• InChI: InChI=1S/C23H33N3O3/c1-5-24-23(25-13-12-18-8-6-10-20(14-18)28-4)26-16-22(27)19-9-7-11-21(15-19)29-17(2)3/h6-11,14-15,17,22,27H,5,12-13,16H2,1-4H3,(H2,24,25,26)
• InChIKey: YPZMYHNGAARPJR-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	3.31
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine (CID 109491507) is 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1cccc(OC)c1.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine?

The InChIKey is YPZMYHNGAARPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-5-24-23(25-13-12-18-8-6-10-20(14-18)28-4)26-16-22(27)19-9-7-11-21(15-19)29-17(2)3/h6-11,14-15,17,22,27H,5,12-13,16H2,1-4H3,(H2,24,25,26).

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine?

1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.31, 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-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109491507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).