methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C17H22IN3O3 — CID 119119292

IUPACmethyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCOC(=O)c1cc(C/N=C(\N)Nc2ccc(C)c(C)c2)oc1C.I
InChIInChI=1S/C17H21N3O3.HI/c1-10-5-6-13(7-11(10)2)20-17(18)19-9-14-8-15(12(3)23-14)16(21)22-4;/h5-8H,9H2,1-4H3,(H3,18,19,20);1H
InChIKeyVAQCSNDIHWEFIE-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.54
Rot. Bonds4

About methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 119119292) has the molecular formula C17H22IN3O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID119119292
Molecular FormulaC17H22IN3O3
Molecular Weight443.29 g/mol
Exact Mass443.07
IUPAC Namemethyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCOC(=O)c1cc(C/N=C(\N)Nc2ccc(C)c(C)c2)oc1C.I
InChIInChI=1S/C17H21N3O3.HI/c1-10-5-6-13(7-11(10)2)20-17(18)19-9-14-8-15(12(3)23-14)16(21)22-4;/h5-8H,9H2,1-4H3,(H3,18,19,20);1H
InChIKeyVAQCSNDIHWEFIE-UHFFFAOYSA-N
XLogP3.54
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
CID 51127634
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119112563
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
1-(3,4-dimethylphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814657
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
2-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 122098074
1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065910
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 119119292) is methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is COC(=O)c1cc(C/N=C(\N)Nc2ccc(C)c(C)c2)oc1C.I.
What is the InChIKey of methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is VAQCSNDIHWEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.HI/c1-10-5-6-13(7-11(10)2)20-17(18)19-9-14-8-15(12(3)23-14)16(21)22-4;/h5-8H,9H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 443.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 119119292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).