methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C20H30F3IN4O3 — CID 109377662

About methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 109377662) has the molecular formula C20H30F3IN4O3 and a molecular weight of 558.38 g/mol. Its IUPAC name is methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• PubChem CID: 109377662
• Molecular Formula: C20H30F3IN4O3
• Molecular Weight: 558.38 g/mol
• Exact Mass: 558.13
• IUPAC Name: methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)OC)c(OC)c1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C20H29F3N4O3.HI/c1-5-24-19(27-10-8-26(9-11-27)14(2)20(21,22)23)25-13-15-6-7-16(18(28)30-4)17(12-15)29-3;/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,24,25);1H
• InChIKey: XOOBONZIUVEYDJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.38
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The IUPAC name of methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 109377662) is methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

What is the SMILES notation for methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The canonical SMILES for methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)OC)c(OC)c1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The InChIKey is XOOBONZIUVEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3.HI/c1-5-24-19(27-10-8-26(9-11-27)14(2)20(21,22)23)25-13-15-6-7-16(18(28)30-4)17(12-15)29-3;/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,24,25);1H.

What are the key properties of methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 558.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 109377662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).