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

C21H33IN4O4 — CID 110033666

IUPACN,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)NCC1COC2(CCOCC2)O1.I
InChIInChI=1S/C21H32N4O4.HI/c1-25(2)19(26)15-24-20(22-11-8-17-6-4-3-5-7-17)23-14-18-16-28-21(29-18)9-12-27-13-10-21;/h3-7,18H,8-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyPZYTVEURMZDABF-UHFFFAOYSA-N
MW532.42 g/mol
LogP1.39
Rot. Bonds7

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

N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110033666) has the molecular formula C21H33IN4O4 and a molecular weight of 532.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110033666
Molecular FormulaC21H33IN4O4
Molecular Weight532.42 g/mol
Exact Mass532.15
IUPAC NameN,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)NCC1COC2(CCOCC2)O1.I
InChIInChI=1S/C21H32N4O4.HI/c1-25(2)19(26)15-24-20(22-11-8-17-6-4-3-5-7-17)23-14-18-16-28-21(29-18)9-12-27-13-10-21;/h3-7,18H,8-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyPZYTVEURMZDABF-UHFFFAOYSA-N
XLogP1.39
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 51.39
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-(furan-2-yl)ethylamino]-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110051362
2-[[(2-methoxyethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035150
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037082
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037029
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036095
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036111
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
2-[[(cyclohexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036093
2-[[(2-ethylhexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034128
2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036595
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-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034140

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110033666) is N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccccc1)NCC1COC2(CCOCC2)O1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is PZYTVEURMZDABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4.HI/c1-25(2)19(26)15-24-20(22-11-8-17-6-4-3-5-7-17)23-14-18-16-28-21(29-18)9-12-27-13-10-21;/h3-7,18H,8-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 532.42 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).