methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C15H24IN3O3 — CID 119112563

IUPACmethyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCOC(=O)c1cc(C/N=C(\N)N2CCC(C)CC2)oc1C.I
InChIInChI=1S/C15H23N3O3.HI/c1-10-4-6-18(7-5-10)15(16)17-9-12-8-13(11(2)21-12)14(19)20-3;/h8,10H,4-7,9H2,1-3H3,(H2,16,17);1H
InChIKeyCYGRZGQVCWUZRH-UHFFFAOYSA-N
MW421.28 g/mol
LogP2.54
Rot. Bonds3

About methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 119112563) has the molecular formula C15H24IN3O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID119112563
Molecular FormulaC15H24IN3O3
Molecular Weight421.28 g/mol
Exact Mass421.09
IUPAC Namemethyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCOC(=O)c1cc(C/N=C(\N)N2CCC(C)CC2)oc1C.I
InChIInChI=1S/C15H23N3O3.HI/c1-10-4-6-18(7-5-10)15(16)17-9-12-8-13(11(2)21-12)14(19)20-3;/h8,10H,4-7,9H2,1-3H3,(H2,16,17);1H
InChIKeyCYGRZGQVCWUZRH-UHFFFAOYSA-N
XLogP2.54
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 119119295
methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111728372
methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
CID 51127634
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
methyl 2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 78791073
methyl 5-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119119292
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109448592
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646373
methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111575254
methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 119112563) is methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is COC(=O)c1cc(C/N=C(\N)N2CCC(C)CC2)oc1C.I.
What is the InChIKey of methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is CYGRZGQVCWUZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.HI/c1-10-4-6-18(7-5-10)15(16)17-9-12-8-13(11(2)21-12)14(19)20-3;/h8,10H,4-7,9H2,1-3H3,(H2,16,17);1H.
What are the key properties of methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 421.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 119112563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).