1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C24H41N3O3 — CID 109491196

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109491196) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
• PubChem CID: 109491196
• Molecular Formula: C24H41N3O3
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.31
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCOC1C(C)(C)C
• InChI: InChI=1S/C24H41N3O3/c1-7-25-23(26-15-19-11-9-13-29-22(19)24(4,5)6)27-16-21(28)18-10-8-12-20(14-18)30-17(2)3/h8,10,12,14,17,19,21-22,28H,7,9,11,13,15-16H2,1-6H3,(H2,25,26,27)
• InChIKey: GGYQNKNUDBMOQV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	3.90
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-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 109491196) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

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

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCC1CCCOC1C(C)(C)C.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?

The InChIKey is GGYQNKNUDBMOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-7-25-23(26-15-19-11-9-13-29-22(19)24(4,5)6)27-16-21(28)18-10-8-12-20(14-18)30-17(2)3/h8,10,12,14,17,19,21-22,28H,7,9,11,13,15-16H2,1-6H3,(H2,25,26,27).

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

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 419.61 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109491196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).