methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

C19H30IN3O3S — CID 109489588

IUPACmethyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H29N3O3S.HI/c1-6-20-18(22-9-10-26-19(2,3)13-22)21-12-14-7-8-16(24-4)15(11-14)17(23)25-5;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,20,21);1H
InChIKeyFORXUQTXGRDDON-UHFFFAOYSA-N
MW507.44 g/mol
LogP3.39
Rot. Bonds5

About methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide

methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (PubChem CID 109489588) has the molecular formula C19H30IN3O3S and a molecular weight of 507.44 g/mol. Its IUPAC name is methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
PubChem CID109489588
Molecular FormulaC19H30IN3O3S
Molecular Weight507.44 g/mol
Exact Mass507.11
IUPAC Namemethyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C19H29N3O3S.HI/c1-6-20-18(22-9-10-26-19(2,3)13-22)21-12-14-7-8-16(24-4)15(11-14)17(23)25-5;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,20,21);1H
InChIKeyFORXUQTXGRDDON-UHFFFAOYSA-N
XLogP3.39
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
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-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate
CID 110955830
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
methyl 5-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111145941
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487875
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488385
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077
N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109488752
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
methyl 5-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The IUPAC name of methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide (CID 109489588) is methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide.
What is the SMILES notation for methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The canonical SMILES for methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)N1CCSC(C)(C)C1.I.
What is the InChIKey of methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
The InChIKey is FORXUQTXGRDDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.HI/c1-6-20-18(22-9-10-26-19(2,3)13-22)21-12-14-7-8-16(24-4)15(11-14)17(23)25-5;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,20,21);1H.
What are the key properties of methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide?
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide has a molecular weight of 507.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide is sourced from PubChem (CID 109489588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).