2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H33IN4O3 — CID 110048355

IUPAC2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCCC2)C1.I
InChIInChI=1S/C17H32N4O3.HI/c1-21(2)15(22)13-19-16(18-9-11-23-3)20-14-6-10-24-17(12-14)7-4-5-8-17;/h14H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyOMJWPDJJAONXAO-UHFFFAOYSA-N
MW468.38 g/mol
LogP1.37
Rot. Bonds6

About 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048355) has the molecular formula C17H33IN4O3 and a molecular weight of 468.38 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048355
Molecular FormulaC17H33IN4O3
Molecular Weight468.38 g/mol
Exact Mass468.16
IUPAC Name2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCCC2)C1.I
InChIInChI=1S/C17H32N4O3.HI/c1-21(2)15(22)13-19-16(18-9-11-23-3)20-14-6-10-24-17(12-14)7-4-5-8-17;/h14H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyOMJWPDJJAONXAO-UHFFFAOYSA-N
XLogP1.37
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 110048374
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110048486
2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034479
2-[[(2-methoxyethylamino)-[[1-(2-methoxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040203
2-[[(2-methoxyethylamino)-[(3-methylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041818
2-[[(2-methoxyethylamino)-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036815
2-[[(cyclohexylamino)-[[1-(2-methoxyethyl)cyclobutyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035934
2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110060499
2-[[(2-methoxyethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035150
2-[[(cyclopentylamino)-(2-ethoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842470
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
2-[[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033468

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048355) is 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCCC2)C1.I.
What is the InChIKey of 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is OMJWPDJJAONXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3.HI/c1-21(2)15(22)13-19-16(18-9-11-23-3)20-14-6-10-24-17(12-14)7-4-5-8-17;/h14H,4-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).