2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H33IN4O3S — CID 111298256

IUPAC2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1OCC.I
InChIInChI=1S/C22H32N4O3S.HI/c1-6-28-19-11-10-17(13-20(19)29-7-2)16(3)25-22(24-15-21(27)26(4)5)23-14-18-9-8-12-30-18;/h8-13,16H,6-7,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyJTBRLPBEAYZCSK-UHFFFAOYSA-N
MW560.50 g/mol
LogP4.05
Rot. Bonds10

About 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111298256) has the molecular formula C22H33IN4O3S and a molecular weight of 560.50 g/mol. Its IUPAC name is 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111298256
Molecular FormulaC22H33IN4O3S
Molecular Weight560.50 g/mol
Exact Mass560.13
IUPAC Name2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1OCC.I
InChIInChI=1S/C22H32N4O3S.HI/c1-6-28-19-11-10-17(13-20(19)29-7-2)16(3)25-22(24-15-21(27)26(4)5)23-14-18-9-8-12-30-18;/h8-13,16H,6-7,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyJTBRLPBEAYZCSK-UHFFFAOYSA-N
XLogP4.05
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
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-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037752
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037744
2-[[[1-(3-fluoro-4-methylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045717
2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044842
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038085
N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047647
ethyl 2-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylate;hydroiodide
CID 110046252
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048733
2-[[[(3-ethoxy-4-methylpentyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111718228
N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111549506
N-[3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111297740
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044736

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111298256) is 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1ccc(C(C)N/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1OCC.I.
What is the InChIKey of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JTBRLPBEAYZCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S.HI/c1-6-28-19-11-10-17(13-20(19)29-7-2)16(3)25-22(24-15-21(27)26(4)5)23-14-18-9-8-12-30-18;/h8-13,16H,6-7,14-15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 560.50 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3,4-diethoxyphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111298256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).