methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C22H32IN3O4 — CID 111640671

IUPACmethyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C22H31N3O4.HI/c1-6-23-22(25-14-19-13-20(16(3)29-19)21(26)28-5)24-12-11-15(2)17-7-9-18(27-4)10-8-17;/h7-10,13,15H,6,11-12,14H2,1-5H3,(H2,23,24,25);1H
InChIKeyRQCKIVSDIJYRNO-UHFFFAOYSA-N
MW529.42 g/mol
LogP4.25
Rot. Bonds9

About methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111640671) has the molecular formula C22H32IN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111640671
Molecular FormulaC22H32IN3O4
Molecular Weight529.42 g/mol
Exact Mass529.14
IUPAC Namemethyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCC(C)c1ccc(OC)cc1.I
InChIInChI=1S/C22H31N3O4.HI/c1-6-23-22(25-14-19-13-20(16(3)29-19)21(26)28-5)24-12-11-15(2)17-7-9-18(27-4)10-8-17;/h7-10,13,15H,6,11-12,14H2,1-5H3,(H2,23,24,25);1H
InChIKeyRQCKIVSDIJYRNO-UHFFFAOYSA-N
XLogP4.25
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 54.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[ethylamino-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111291562
methyl 5-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111129670
methyl 5-[[[ethylamino-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 109493911
methyl 5-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111884264
methyl 5-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111890954
methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111682953
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
N-ethyl-3-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111641195
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
2-[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111641538
methyl 5-[[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111681572
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111640671) is methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)NCCC(C)c1ccc(OC)cc1.I.
What is the InChIKey of methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is RQCKIVSDIJYRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.HI/c1-6-23-22(25-14-19-13-20(16(3)29-19)21(26)28-5)24-12-11-15(2)17-7-9-18(27-4)10-8-17;/h7-10,13,15H,6,11-12,14H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[3-(4-methoxyphenyl)butylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111640671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).