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

C19H26IN3O3 — CID 110951701

IUPACmethyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H25N3O3.HI/c1-5-20-19(22(3)13-15-9-7-6-8-10-15)21-12-16-11-17(14(2)25-16)18(23)24-4;/h6-11H,5,12-13H2,1-4H3,(H,20,21);1H
InChIKeyMELJWTHHRHDSBW-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.59
Rot. Bonds6

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

methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 110951701) has the molecular formula C19H26IN3O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID110951701
Molecular FormulaC19H26IN3O3
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Namemethyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H25N3O3.HI/c1-5-20-19(22(3)13-15-9-7-6-8-10-15)21-12-16-11-17(14(2)25-16)18(23)24-4;/h6-11H,5,12-13H2,1-4H3,(H,20,21);1H
InChIKeyMELJWTHHRHDSBW-UHFFFAOYSA-N
XLogP3.59
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
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-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111296422
methyl 5-[[[ethylamino-(3-phenylpropylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111198890
methyl 5-[[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111856510
3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110950673
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-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111191991
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate
CID 111002445
methyl 5-[[[ethylamino-[2-(2-methoxyphenoxy)propylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111682953
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
methyl 5-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111884264
1-benzyl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 110950448

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 110951701) is methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccccc1.I.
What is the InChIKey of methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is MELJWTHHRHDSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.HI/c1-5-20-19(22(3)13-15-9-7-6-8-10-15)21-12-16-11-17(14(2)25-16)18(23)24-4;/h6-11H,5,12-13H2,1-4H3,(H,20,21);1H.
What are the key properties of methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 471.34 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 110951701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).