2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H41IN4O3 — CID 110046196

IUPAC2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCOC(C2CCCO2)C1.I
InChIInChI=1S/C21H40N4O3.HI/c1-5-7-9-17(6-2)14-22-21(23-15-20(26)24(3)4)25-11-13-28-19(16-25)18-10-8-12-27-18;/h17-19H,5-16H2,1-4H3,(H,22,23);1H
InChIKeyAGHBMFHAXXSGFM-UHFFFAOYSA-N
MW524.49 g/mol
LogP2.73
Rot. Bonds9

About 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046196) has the molecular formula C21H41IN4O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110046196
Molecular FormulaC21H41IN4O3
Molecular Weight524.49 g/mol
Exact Mass524.22
IUPAC Name2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCOC(C2CCCO2)C1.I
InChIInChI=1S/C21H40N4O3.HI/c1-5-7-9-17(6-2)14-22-21(23-15-20(26)24(3)4)25-11-13-28-19(16-25)18-10-8-12-27-18;/h17-19H,5-16H2,1-4H3,(H,22,23);1H
InChIKeyAGHBMFHAXXSGFM-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.73
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-[[[2-(oxolan-2-yl)morpholin-4-yl]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046227
2-[[(2-ethylhexylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041843
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-ethylhexyl)carbamimidoyl]piperidin-3-yl]acetamide
CID 110044463
2-[[(2-ethylhexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364314
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048404
2-[[[2-(4-methoxyphenyl)ethylamino]-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110046211
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048418
2-[[N-benzyl-C-[2-(oxolan-2-yl)morpholin-4-yl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110046189
N,N-dimethyl-2-[[(3-methylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110037299
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048399
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046196) is 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)N1CCOC(C2CCCO2)C1.I.
What is the InChIKey of 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AGHBMFHAXXSGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3.HI/c1-5-7-9-17(6-2)14-22-21(23-15-20(26)24(3)4)25-11-13-28-19(16-25)18-10-8-12-27-18;/h17-19H,5-16H2,1-4H3,(H,22,23);1H.
What are the key properties of 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-[2-(oxolan-2-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).