2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H38IN5OS — CID 110050131

IUPAC2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)N(C)CC(C)c1nccs1.I
InChIInChI=1S/C20H37N5OS.HI/c1-7-9-10-17(8-2)13-22-20(23-14-18(26)24(4)5)25(6)15-16(3)19-21-11-12-27-19;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H,22,23);1H
InChIKeyKVAIKMPMTOWCNO-UHFFFAOYSA-N
MW523.53 g/mol
LogP4.05
Rot. Bonds11

About 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110050131) has the molecular formula C20H38IN5OS and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110050131
Molecular FormulaC20H38IN5OS
Molecular Weight523.53 g/mol
Exact Mass523.18
IUPAC Name2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)N(C)CC(C)c1nccs1.I
InChIInChI=1S/C20H37N5OS.HI/c1-7-9-10-17(8-2)13-22-20(23-14-18(26)24(4)5)25(6)15-16(3)19-21-11-12-27-19;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H,22,23);1H
InChIKeyKVAIKMPMTOWCNO-UHFFFAOYSA-N
XLogP4.05
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110050141
2-[[(2-methoxyethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037211
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide
CID 110036291
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
N-(2-ethylhexyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 3116902
2-[[(2-bicyclo[2.2.1]heptanylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037214
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[2-(1,3-thiazol-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036742
1-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)propyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97350993
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061725
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111146171
2-[[(2-ethylhexylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941869

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110050131) is 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)N(C)CC(C)c1nccs1.I.
What is the InChIKey of 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KVAIKMPMTOWCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5OS.HI/c1-7-9-10-17(8-2)13-22-20(23-14-18(26)24(4)5)25(6)15-16(3)19-21-11-12-27-19;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H,22,23);1H.
What are the key properties of 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 523.53 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-[methyl-[2-(1,3-thiazol-2-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110050131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).