methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate

C16H27N3O3 — CID 111002445

IUPACmethyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NC(C)C(C)C
InChIInChI=1S/C16H27N3O3/c1-7-17-16(19-11(4)10(2)3)18-9-13-8-14(12(5)22-13)15(20)21-6/h8,10-11H,7,9H2,1-6H3,(H2,17,18,19)
InChIKeyCQFNXOIGFWARGN-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.47
Rot. Bonds6

About methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 111002445) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID111002445
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Namemethyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NC(C)C(C)C
InChIInChI=1S/C16H27N3O3/c1-7-17-16(19-11(4)10(2)3)18-9-13-8-14(12(5)22-13)15(20)21-6/h8,10-11H,7,9H2,1-6H3,(H2,17,18,19)
InChIKeyCQFNXOIGFWARGN-UHFFFAOYSA-N
XLogP2.47
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.47
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'}

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Related Compounds

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-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111605281
methyl 5-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111884264
methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094
methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111681572
methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111682953
methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 109493911
methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111640671
methyl 5-[[[ethylamino-[(1-ethylcyclobutyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109469785
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111001437

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate (CID 111002445) is methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NC(C)C(C)C.
What is the InChIKey of methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is CQFNXOIGFWARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-7-17-16(19-11(4)10(2)3)18-9-13-8-14(12(5)22-13)15(20)21-6/h8,10-11H,7,9H2,1-6H3,(H2,17,18,19).
What are the key properties of methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 111002445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).