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

C21H30IN3O5 — CID 111682953

IUPACmethyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C21H29N3O5.HI/c1-6-22-21(24-13-16-11-17(15(3)29-16)20(25)27-5)23-12-14(2)28-19-10-8-7-9-18(19)26-4;/h7-11,14H,6,12-13H2,1-5H3,(H2,22,23,24);1H
InChIKeyJZLJLFXHMGABIO-UHFFFAOYSA-N
MW531.39 g/mol
LogP3.52
Rot. Bonds9

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

methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111682953) has the molecular formula C21H30IN3O5 and a molecular weight of 531.39 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111682953
Molecular FormulaC21H30IN3O5
Molecular Weight531.39 g/mol
Exact Mass531.12
IUPAC Namemethyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C21H29N3O5.HI/c1-6-22-21(24-13-16-11-17(15(3)29-16)20(25)27-5)23-12-14(2)28-19-10-8-7-9-18(19)26-4;/h7-11,14H,6,12-13H2,1-5H3,(H2,22,23,24);1H
InChIKeyJZLJLFXHMGABIO-UHFFFAOYSA-N
XLogP3.52
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111681572
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111890954
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-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
methyl 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111291562
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111683323
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111129670
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
2-[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111683132

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111682953) is methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCC(C)Oc1ccccc1OC.I.
What is the InChIKey of methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is JZLJLFXHMGABIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5.HI/c1-6-22-21(24-13-16-11-17(15(3)29-16)20(25)27-5)23-12-14(2)28-19-10-8-7-9-18(19)26-4;/h7-11,14H,6,12-13H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 531.39 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111682953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).