2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H35IN4O3 — CID 110035674

IUPAC2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCCCCC2)O1.I
InChIInChI=1S/C19H34N4O3.HI/c1-15(2)11-20-18(22-13-17(24)23(3)4)21-12-16-14-25-19(26-16)9-7-5-6-8-10-19;/h16H,1,5-14H2,2-4H3,(H2,20,21,22);1H
InChIKeyQZQVHGYLDFUZEC-UHFFFAOYSA-N
MW494.42 g/mol
LogP2.27
Rot. Bonds6

About 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035674) has the molecular formula C19H35IN4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110035674
Molecular FormulaC19H35IN4O3
Molecular Weight494.42 g/mol
Exact Mass494.18
IUPAC Name2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCCCCC2)O1.I
InChIInChI=1S/C19H34N4O3.HI/c1-15(2)11-20-18(22-13-17(24)23(3)4)21-12-16-14-25-19(26-16)9-7-5-6-8-10-19;/h16H,1,5-14H2,2-4H3,(H2,20,21,22);1H
InChIKeyQZQVHGYLDFUZEC-UHFFFAOYSA-N
XLogP2.27
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', '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-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034140
2-[[(cyclopentylamino)-(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036122
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034141
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034137
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037082
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034702
2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036595
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110035184
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033671
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037029
2-[[(cyclohexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036093

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035674) is 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NCC1COC2(CCCCCC2)O1.I.
What is the InChIKey of 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QZQVHGYLDFUZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3.HI/c1-15(2)11-20-18(22-13-17(24)23(3)4)21-12-16-14-25-19(26-16)9-7-5-6-8-10-19;/h16H,1,5-14H2,2-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).