N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide

C28H37F3N4O3 — CID 89098421

About N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide

N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide (PubChem CID 89098421) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide.

Molecular Properties

• Compound Name: N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide
• PubChem CID: 89098421
• Molecular Formula: C28H37F3N4O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide
• SMILES: [H]/N=C(\COC)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1
• InChI: InChI=1S/C28H37F3N4O3/c1-19(2)23-14-24(25(36)15-26(23)38-5)20(3)35(27(32)17-37-4)22-8-6-21(7-9-22)16-33-10-12-34(13-11-33)18-28(29,30)31/h6-9,14-15,19,32,36H,3,10-13,16-18H2,1-2,4-5H3/b32-27+
• InChIKey: IXIIQJKCMVXZEW-QVAGMWBUSA-N
• XLogP: 5.31
• TPSA: 72.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide?

The IUPAC name of N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide (CID 89098421) is N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide.

What is the SMILES notation for N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide?

The canonical SMILES for N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide is [H]/N=C(\COC)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1.

What is the InChIKey of N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide?

The InChIKey is IXIIQJKCMVXZEW-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-19(2)23-14-24(25(36)15-26(23)38-5)20(3)35(27(32)17-37-4)22-8-6-21(7-9-22)16-33-10-12-34(13-11-33)18-28(29,30)31/h6-9,14-15,19,32,36H,3,10-13,16-18H2,1-2,4-5H3/b32-27+.

What are the key properties of N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide?

N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide has a molecular weight of 534.62 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxy-N-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]ethanimidamide is sourced from PubChem (CID 89098421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).