1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

C23H31N3O5 — CID 109493621

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109493621) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
• PubChem CID: 109493621
• Molecular Formula: C23H31N3O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.23
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
• SMILES: CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O5/c1-4-24-23(25-11-12-28-19-9-10-21-22(13-19)30-15-29-21)26-14-20(27)17-5-7-18(8-6-17)31-16(2)3/h5-10,13,16,20,27H,4,11-12,14-15H2,1-3H3,(H2,24,25,26)
• InChIKey: IXDZXIREFPLDGI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 93.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (CID 109493621) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCOc1ccc2c(c1)OCO2.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?

The InChIKey is IXDZXIREFPLDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-24-23(25-11-12-28-19-9-10-21-22(13-19)30-15-29-21)26-14-20(27)17-5-7-18(8-6-17)31-16(2)3/h5-10,13,16,20,27H,4,11-12,14-15H2,1-3H3,(H2,24,25,26).

What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 429.52 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109493621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).