2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide

C22H34N4O3 — CID 110033671

IUPAC2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N\CC(=O)N(C)C)NCC1COC2(CCCCC2)O1)c1ccccc1
InChIInChI=1S/C22H34N4O3/c1-17(18-10-6-4-7-11-18)25-21(24-15-20(27)26(2)3)23-14-19-16-28-22(29-19)12-8-5-9-13-22/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3,(H2,23,24,25)
InChIKeyPNWGWBZWNWYFIF-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.45
Rot. Bonds6

About 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110033671) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110033671
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(N/C(=N\CC(=O)N(C)C)NCC1COC2(CCCCC2)O1)c1ccccc1
InChIInChI=1S/C22H34N4O3/c1-17(18-10-6-4-7-11-18)25-21(24-15-20(27)26(2)3)23-14-19-16-28-22(29-19)12-8-5-9-13-22/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3,(H2,23,24,25)
InChIKeyPNWGWBZWNWYFIF-UHFFFAOYSA-N
XLogP2.45
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.45
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'}

Analyze 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036595
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035674
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)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034140
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-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033666
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-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide
CID 111545909
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110033671) is 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is CC(N/C(=N\CC(=O)N(C)C)NCC1COC2(CCCCC2)O1)c1ccccc1.
What is the InChIKey of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is PNWGWBZWNWYFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-17(18-10-6-4-7-11-18)25-21(24-15-20(27)26(2)3)23-14-19-16-28-22(29-19)12-8-5-9-13-22/h4,6-7,10-11,17,19H,5,8-9,12-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 402.54 g/mol, XLogP of 2.45, 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[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).