2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H32IN5OS — CID 111364094

IUPAC2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN(CCCN/C(=N/CC(=O)N(C)C)NCc1cccs1)c1ccccc1.I
InChIInChI=1S/C21H31N5OS.HI/c1-4-26(18-10-6-5-7-11-18)14-9-13-22-21(24-17-20(27)25(2)3)23-16-19-12-8-15-28-19;/h5-8,10-12,15H,4,9,13-14,16-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyGDESERMEPKLHJF-UHFFFAOYSA-N
MW529.49 g/mol
LogP3.41
Rot. Bonds10

About 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364094) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364094
Molecular FormulaC21H32IN5OS
Molecular Weight529.49 g/mol
Exact Mass529.14
IUPAC Name2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN(CCCN/C(=N/CC(=O)N(C)C)NCc1cccs1)c1ccccc1.I
InChIInChI=1S/C21H31N5OS.HI/c1-4-26(18-10-6-5-7-11-18)14-9-13-22-21(24-17-20(27)25(2)3)23-16-19-12-8-15-28-19;/h5-8,10-12,15H,4,9,13-14,16-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyGDESERMEPKLHJF-UHFFFAOYSA-N
XLogP3.41
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(3-ethoxypropylamino)-[3-(N-ethylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365437
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
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
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-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364482
2-[[[3-(2,4-dichlorophenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111720460
2-[[[2-(4-chlorophenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111197090
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111647431
2-[[[(3-ethoxy-4-methylpentyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111718228

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364094) is 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN(CCCN/C(=N/CC(=O)N(C)C)NCc1cccs1)c1ccccc1.I.
What is the InChIKey of 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GDESERMEPKLHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-4-26(18-10-6-5-7-11-18)14-9-13-22-21(24-17-20(27)25(2)3)23-16-19-12-8-15-28-19;/h5-8,10-12,15H,4,9,13-14,16-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).