methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

C16H27N3O4 — CID 111605281

IUPACmethyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)(C)OC
InChIInChI=1S/C16H27N3O4/c1-7-17-15(19-10-16(3,4)22-6)18-9-12-8-13(11(2)23-12)14(20)21-5/h8H,7,9-10H2,1-6H3,(H2,17,18,19)
InChIKeyFZVMTMBZPHGFQU-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.85
Rot. Bonds7

About methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111605281) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111605281
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Namemethyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)(C)OC
InChIInChI=1S/C16H27N3O4/c1-7-17-15(19-10-16(3,4)22-6)18-9-12-8-13(11(2)23-12)14(20)21-5/h8H,7,9-10H2,1-6H3,(H2,17,18,19)
InChIKeyFZVMTMBZPHGFQU-UHFFFAOYSA-N
XLogP1.85
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.85
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'}

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Related Compounds

methyl 5-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111884264
methyl 5-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111607224
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111890954
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111129670
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
methyl 5-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111592590
methyl 5-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111575254
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109477371
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073
methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
methyl 5-[[[ethylamino-[(1-ethylcyclobutyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109469785
methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate (CID 111605281) is methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)(C)OC.
What is the InChIKey of methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is FZVMTMBZPHGFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-7-17-15(19-10-16(3,4)22-6)18-9-12-8-13(11(2)23-12)14(20)21-5/h8H,7,9-10H2,1-6H3,(H2,17,18,19).
What are the key properties of methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111605281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).