2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H29IN4O3S — CID 111363590

IUPAC2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(OCCN(C)/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-23(2)19(25)15-22-20(21-14-18-6-5-13-28-18)24(3)11-12-27-17-9-7-16(26-4)8-10-17;/h5-10,13H,11-12,14-15H2,1-4H3,(H,21,22);1H
InChIKeyIJYDOMKYGUQLGY-UHFFFAOYSA-N
MW532.45 g/mol
LogP2.92
Rot. Bonds9

About 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111363590) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111363590
Molecular FormulaC20H29IN4O3S
Molecular Weight532.45 g/mol
Exact Mass532.10
IUPAC Name2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(OCCN(C)/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1.I
InChIInChI=1S/C20H28N4O3S.HI/c1-23(2)19(25)15-22-20(21-14-18-6-5-13-28-18)24(3)11-12-27-17-9-7-16(26-4)8-10-17;/h5-10,13H,11-12,14-15H2,1-4H3,(H,21,22);1H
InChIKeyIJYDOMKYGUQLGY-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 52.92
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'}

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Related Compounds

2-[[[(4-methoxyphenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111272559
2-[[butylamino-[2-(4-methoxyphenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111363577
2-[2-(4-methoxyphenoxy)ethyl-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 27075867
2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111286106
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
2-[[(2-methoxyethylamino)-[methyl-[2-(4-methylphenoxy)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038503
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110049737
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363553
N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110047364
2-[[[2-(4-fluorophenoxy)ethyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419028
N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111861381

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111363590) is 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(OCCN(C)/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1.I.
What is the InChIKey of 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IJYDOMKYGUQLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-23(2)19(25)15-22-20(21-14-18-6-5-13-28-18)24(3)11-12-27-17-9-7-16(26-4)8-10-17;/h5-10,13H,11-12,14-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111363590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).