methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

C22H31N3O5 — CID 109493911

About methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 109493911) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
• PubChem CID: 109493911
• Molecular Formula: C22H31N3O5
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.23
• IUPAC Name: methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
• SMILES: CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(O)c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C22H31N3O5/c1-6-23-22(24-12-18-11-19(15(4)30-18)21(27)28-5)25-13-20(26)16-7-9-17(10-8-16)29-14(2)3/h7-11,14,20,26H,6,12-13H2,1-5H3,(H2,23,24,25)
• InChIKey: PCMIOPQBDPRFJV-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 105.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?

The IUPAC name of methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (CID 109493911) is methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.

What is the SMILES notation for methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?

The canonical SMILES for methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(O)c1ccc(OC(C)C)cc1.

What is the InChIKey of methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?

The InChIKey is PCMIOPQBDPRFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-6-23-22(24-12-18-11-19(15(4)30-18)21(27)28-5)25-13-20(26)16-7-9-17(10-8-16)29-14(2)3/h7-11,14,20,26H,6,12-13H2,1-5H3,(H2,23,24,25).

What are the key properties of methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?

methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 109493911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).