2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide

C23H36N4O2 — CID 111744542

IUPAC2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C23H36N4O2/c1-4-24-22(27-14-13-23(18-27)11-6-5-7-12-23)25-16-19-9-8-10-20(15-19)29-17-21(28)26(2)3/h8-10,15H,4-7,11-14,16-18H2,1-3H3,(H,24,25)
InChIKeyWMDWHVXGOZIXPI-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.28
Rot. Bonds6

About 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide

2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 111744542) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID111744542
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C23H36N4O2/c1-4-24-22(27-14-13-23(18-27)11-6-5-7-12-23)25-16-19-9-8-10-20(15-19)29-17-21(28)26(2)3/h8-10,15H,4-7,11-14,16-18H2,1-3H3,(H,24,25)
InChIKeyWMDWHVXGOZIXPI-UHFFFAOYSA-N
XLogP3.28
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111995709
2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109444378
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111205915
3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111745316
2-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111738498
2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111219773
2-[3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724971
2-[3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111734371
2-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111741755
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745428
2-[4-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111745323
2-[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111047854

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide (CID 111744542) is 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide is CCN/C(=N\Cc1cccc(OCC(=O)N(C)C)c1)N1CCC2(CCCCC2)C1.
What is the InChIKey of 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is WMDWHVXGOZIXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-4-24-22(27-14-13-23(18-27)11-6-5-7-12-23)25-16-19-9-8-10-20(15-19)29-17-21(28)26(2)3/h8-10,15H,4-7,11-14,16-18H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 400.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 111744542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).