methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C20H30IN5O4 — CID 111656939

About methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 111656939) has the molecular formula C20H30IN5O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• PubChem CID: 111656939
• Molecular Formula: C20H30IN5O4
• Molecular Weight: 531.40 g/mol
• Exact Mass: 531.13
• IUPAC Name: methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC(C)(O)c1cnn(C)c1.I
• InChI: InChI=1S/C20H29N5O4.HI/c1-6-21-19(23-13-20(2,27)15-11-24-25(3)12-15)22-10-14-7-8-17(28-4)16(9-14)18(26)29-5;/h7-9,11-12,27H,6,10,13H2,1-5H3,(H2,21,22,23);1H
• InChIKey: DQRDJWHSIVAABL-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.40
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The IUPAC name of methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 111656939) is methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

What is the SMILES notation for methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The canonical SMILES for methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC(C)(O)c1cnn(C)c1.I.

What is the InChIKey of methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

The InChIKey is DQRDJWHSIVAABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4.HI/c1-6-21-19(23-13-20(2,27)15-11-24-25(3)12-15)22-10-14-7-8-17(28-4)16(9-14)18(26)29-5;/h7-9,11-12,27H,6,10,13H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?

methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 531.40 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 111656939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).