2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H41IN4O4 — CID 110034128

IUPAC2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCOCC2)O1.I
InChIInChI=1S/C21H40N4O4.HI/c1-5-7-8-17(6-2)13-22-20(24-15-19(26)25(3)4)23-14-18-16-28-21(29-18)9-11-27-12-10-21;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyJMCJFEORYRDXRB-UHFFFAOYSA-N
MW540.49 g/mol
LogP2.37
Rot. Bonds10

About 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034128) has the molecular formula C21H41IN4O4 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110034128
Molecular FormulaC21H41IN4O4
Molecular Weight540.49 g/mol
Exact Mass540.22
IUPAC Name2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCOCC2)O1.I
InChIInChI=1S/C21H40N4O4.HI/c1-5-7-8-17(6-2)13-22-20(24-15-19(26)25(3)4)23-14-18-16-28-21(29-18)9-11-27-12-10-21;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyJMCJFEORYRDXRB-UHFFFAOYSA-N
XLogP2.37
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 52.37
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

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036095
2-[[(2-methoxyethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035150
2-[[(2-ethylhexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364314
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036111
2-[[(cyclohexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036093
N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033666
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[[2-(furan-2-yl)ethylamino]-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110051362
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035674
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034137
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034702
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110035184

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034128) is 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCOCC2)O1.I.
What is the InChIKey of 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JMCJFEORYRDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4.HI/c1-5-7-8-17(6-2)13-22-20(24-15-19(26)25(3)4)23-14-18-16-28-21(29-18)9-11-27-12-10-21;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).