methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C17H30IN3O3 — CID 111890954

IUPACmethyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(CC)CC.I
InChIInChI=1S/C17H29N3O3.HI/c1-6-13(7-2)10-19-17(18-8-3)20-11-14-9-15(12(4)23-14)16(21)22-5;/h9,13H,6-8,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyYHIXMHOAUJYWIX-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.48
Rot. Bonds8

About methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111890954) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111890954
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Namemethyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(CC)CC.I
InChIInChI=1S/C17H29N3O3.HI/c1-6-13(7-2)10-19-17(18-8-3)20-11-14-9-15(12(4)23-14)16(21)22-5;/h9,13H,6-8,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyYHIXMHOAUJYWIX-UHFFFAOYSA-N
XLogP3.48
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.48
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-[[[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-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111884264
methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111682953
methyl 5-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111605281
methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111681572
methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 109493911
methyl 5-[[[ethylamino-[(1-ethylcyclobutyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109469785
methyl 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111291562
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109477371
methyl 5-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111391094
methyl 5-[[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111261073

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111890954) is methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(CC)CC.I.
What is the InChIKey of methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is YHIXMHOAUJYWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-6-13(7-2)10-19-17(18-8-3)20-11-14-9-15(12(4)23-14)16(21)22-5;/h9,13H,6-8,10-11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111890954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).