2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H39IN4O4 — CID 111146171

IUPAC2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H38N4O4.HI/c1-8-10-11-16(9-2)14-23-22(24-15-20(27)26(3)4)25-17-12-18(28-5)21(30-7)19(13-17)29-6;/h12-13,16H,8-11,14-15H2,1-7H3,(H2,23,24,25);1H
InChIKeyIEOSDTHXJQVLRI-UHFFFAOYSA-N
MW550.48 g/mol
LogP3.99
Rot. Bonds12

About 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111146171) has the molecular formula C22H39IN4O4 and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111146171
Molecular FormulaC22H39IN4O4
Molecular Weight550.48 g/mol
Exact Mass550.20
IUPAC Name2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H38N4O4.HI/c1-8-10-11-16(9-2)14-23-22(24-15-20(27)26(3)4)25-17-12-18(28-5)21(30-7)19(13-17)29-6;/h12-13,16H,8-11,14-15H2,1-7H3,(H2,23,24,25);1H
InChIKeyIEOSDTHXJQVLRI-UHFFFAOYSA-N
XLogP3.99
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 53.99
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-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[(2-ethylhexylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941869
2-[[butylamino-(3,4-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 110044769
2-[[(4-ethoxybutylamino)-(2-ethylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363857
2-[[(3-ethoxy-4-methoxyanilino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044823
2-[[(2-ethylhexylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354972
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039121
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
2-[[(2-ethylhexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364314
2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044258
2-[[N'-benzyl-N-(2-ethylhexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954253

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111146171) is 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is IEOSDTHXJQVLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4.HI/c1-8-10-11-16(9-2)14-23-22(24-15-20(27)26(3)4)25-17-12-18(28-5)21(30-7)19(13-17)29-6;/h12-13,16H,8-11,14-15H2,1-7H3,(H2,23,24,25);1H.
What are the key properties of 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 550.48 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-(3,4,5-trimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111146171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).