2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H33IN4OS — CID 111364482

IUPAC2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1cccs1.I
InChIInChI=1S/C22H32N4OS.HI/c1-22(2,3)18-10-8-17(9-11-18)12-13-23-21(25-16-20(27)26(4)5)24-15-19-7-6-14-28-19;/h6-11,14H,12-13,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyTVFFBPVGBCUATG-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.03
Rot. Bonds7

About 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364482) has the molecular formula C22H33IN4OS and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364482
Molecular FormulaC22H33IN4OS
Molecular Weight528.50 g/mol
Exact Mass528.14
IUPAC Name2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1cccs1.I
InChIInChI=1S/C22H32N4OS.HI/c1-22(2,3)18-10-8-17(9-11-18)12-13-23-21(25-16-20(27)26(4)5)24-15-19-7-6-14-28-19;/h6-11,14H,12-13,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyTVFFBPVGBCUATG-UHFFFAOYSA-N
XLogP4.03
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[2-(4-chlorophenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111197090
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111549506
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[(3-cyclopentylpropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364231
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
2-[[[(3-ethoxy-4-methylpentyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111718228
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
2-[[[3-(2,4-dichlorophenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111720460
2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364094

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364482) is 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1cccs1.I.
What is the InChIKey of 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is TVFFBPVGBCUATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS.HI/c1-22(2,3)18-10-8-17(9-11-18)12-13-23-21(25-16-20(27)26(4)5)24-15-19-7-6-14-28-19;/h6-11,14H,12-13,15-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 528.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).