methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

C19H31IN4O4 — CID 111728372

IUPACmethyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H30N4O4.HI/c1-4-20-19(21-12-16-11-17(14(2)27-16)18(24)25-3)23-6-5-15(13-23)22-7-9-26-10-8-22;/h11,15H,4-10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyCZQNZSSWSCNMPY-UHFFFAOYSA-N
MW506.39 g/mol
LogP1.86
Rot. Bonds5

About methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide

methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (PubChem CID 111728372) has the molecular formula C19H31IN4O4 and a molecular weight of 506.39 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
PubChem CID111728372
Molecular FormulaC19H31IN4O4
Molecular Weight506.39 g/mol
Exact Mass506.14
IUPAC Namemethyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C19H30N4O4.HI/c1-4-20-19(21-12-16-11-17(14(2)27-16)18(24)25-3)23-6-5-15(13-23)22-7-9-26-10-8-22;/h11,15H,4-10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyCZQNZSSWSCNMPY-UHFFFAOYSA-N
XLogP1.86
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 51.86
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-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109448592
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726484
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728751
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727276
N-ethyl-N'-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726485
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726109
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727277
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726438
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728068
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728368

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The IUPAC name of methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide (CID 111728372) is methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(=O)OC)c(C)o1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
The InChIKey is CZQNZSSWSCNMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4.HI/c1-4-20-19(21-12-16-11-17(14(2)27-16)18(24)25-3)23-6-5-15(13-23)22-7-9-26-10-8-22;/h11,15H,4-10,12-13H2,1-3H3,(H,20,21);1H.
What are the key properties of methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide?
methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide is sourced from PubChem (CID 111728372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).