methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C21H30IN3O5 — CID 111296422

IUPACmethyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H29N3O5.HI/c1-7-22-21(23-12-17-10-18(14(2)29-17)20(25)28-6)24(3)13-15-8-9-16(26-4)11-19(15)27-5;/h8-11H,7,12-13H2,1-6H3,(H,22,23);1H
InChIKeyNFJRUPYALRMNML-UHFFFAOYSA-N
MW531.39 g/mol
LogP3.61
Rot. Bonds8

About methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111296422) has the molecular formula C21H30IN3O5 and a molecular weight of 531.39 g/mol. Its IUPAC name is methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111296422
Molecular FormulaC21H30IN3O5
Molecular Weight531.39 g/mol
Exact Mass531.12
IUPAC Namemethyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H29N3O5.HI/c1-7-22-21(23-12-17-10-18(14(2)29-17)20(25)28-6)24(3)13-15-8-9-16(26-4)11-19(15)27-5;/h8-11H,7,12-13H2,1-6H3,(H,22,23);1H
InChIKeyNFJRUPYALRMNML-UHFFFAOYSA-N
XLogP3.61
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
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-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111296641
methyl 5-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 110951701
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111296436
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111297286
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
N-(2-amino-2-oxoethyl)-4-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111296249
methyl 5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111281759
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111296422) is methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is NFJRUPYALRMNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5.HI/c1-7-22-21(23-12-17-10-18(14(2)29-17)20(25)28-6)24(3)13-15-8-9-16(26-4)11-19(15)27-5;/h8-11H,7,12-13H2,1-6H3,(H,22,23);1H.
What are the key properties of methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 531.39 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111296422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).