N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

C20H29IN4O2S — CID 111861381

IUPACN,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(OCCN/C(=N/CC(=O)N(C)C)NCCc2cccs2)cc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-16-6-8-17(9-7-16)26-13-12-22-20(23-15-19(25)24(2)3)21-11-10-18-5-4-14-27-18;/h4-9,14H,10-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeySIXDIEMPJNPRTK-UHFFFAOYSA-N
MW516.45 g/mol
LogP2.92
Rot. Bonds9

About N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111861381) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111861381
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC NameN,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1ccc(OCCN/C(=N/CC(=O)N(C)C)NCCc2cccs2)cc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-16-6-8-17(9-7-16)26-13-12-22-20(23-15-19(25)24(2)3)21-11-10-18-5-4-14-27-18;/h4-9,14H,10-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeySIXDIEMPJNPRTK-UHFFFAOYSA-N
XLogP2.92
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.92
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-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861023
2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906990
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[(4-ethoxybutylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863155
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
2-[[[2-(2-methoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111861496
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110046068
2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043239
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
2-[[(butan-2-ylamino)-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545161

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (CID 111861381) is N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is Cc1ccc(OCCN/C(=N/CC(=O)N(C)C)NCCc2cccs2)cc1.I.
What is the InChIKey of N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SIXDIEMPJNPRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-16-6-8-17(9-7-16)26-13-12-22-20(23-15-19(25)24(2)3)21-11-10-18-5-4-14-27-18;/h4-9,14H,10-13,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111861381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).