methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide

C24H25IN4O3 — CID 110018014

IUPACmethyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)nc1C1CC1.I
InChIInChI=1S/C24H24N4O3.HI/c1-30-23(29)21-13-12-18(27-22(21)16-10-11-16)15-26-24(25)28-17-6-5-9-20(14-17)31-19-7-3-2-4-8-19;/h2-9,12-14,16H,10-11,15H2,1H3,(H3,25,26,28);1H
InChIKeyLJLHWBUIHAQQQV-UHFFFAOYSA-N
MW544.39 g/mol
LogP5.08
Rot. Bonds7

About methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide

methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide (PubChem CID 110018014) has the molecular formula C24H25IN4O3 and a molecular weight of 544.39 g/mol. Its IUPAC name is methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide
PubChem CID110018014
Molecular FormulaC24H25IN4O3
Molecular Weight544.39 g/mol
Exact Mass544.10
IUPAC Namemethyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)nc1C1CC1.I
InChIInChI=1S/C24H24N4O3.HI/c1-30-23(29)21-13-12-18(27-22(21)16-10-11-16)15-26-24(25)28-17-6-5-9-20(14-17)31-19-7-3-2-4-8-19;/h2-9,12-14,16H,10-11,15H2,1H3,(H3,25,26,28);1H
InChIKeyLJLHWBUIHAQQQV-UHFFFAOYSA-N
XLogP5.08
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide?
The IUPAC name of methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide (CID 110018014) is methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide is COC(=O)c1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)nc1C1CC1.I.
What is the InChIKey of methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide?
The InChIKey is LJLHWBUIHAQQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.HI/c1-30-23(29)21-13-12-18(27-22(21)16-10-11-16)15-26-24(25)28-17-6-5-9-20(14-17)31-19-7-3-2-4-8-19;/h2-9,12-14,16H,10-11,15H2,1H3,(H3,25,26,28);1H.
What are the key properties of methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide?
methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide has a molecular weight of 544.39 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]-2-cyclopropylpyridine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110018014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).