[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C20H27NO3 — CID 44547650

IUPAC[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILES[2H]C([2H])(C#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1)NC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3/i1D3,2D2,15D2
InChIKeySNIBJKHIKIIGPR-MTUXUKNBSA-N
MW336.48 g/mol
LogP2.61
Rot. Bonds7

About [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 44547650) has the molecular formula C20H27NO3 and a molecular weight of 336.48 g/mol. Its IUPAC name is [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID44547650
Molecular FormulaC20H27NO3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILES[2H]C([2H])(C#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1)NC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3/i1D3,2D2,15D2
InChIKeySNIBJKHIKIIGPR-MTUXUKNBSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 59397490
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate
CID 175476357
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;2-N,2-N,4-N,4-N-tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine
CID 70976674

Frequently Asked Questions

What is the IUPAC name of [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 44547650) is [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is [2H]C([2H])(C#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1)NC([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is SNIBJKHIKIIGPR-MTUXUKNBSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3/i1D3,2D2,15D2.
What are the key properties of [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 336.48 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 44547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).