4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C22H31NO3 — CID 4634

IUPAC4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
InChIKeyXIQVNETUBQGFHX-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.34
Rot. Bonds7

About 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 4634) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID4634
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
InChIKeyXIQVNETUBQGFHX-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
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
cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
CID 142945990
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
CID 636417
4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 59397490
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69463007
[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 44547650
[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 169445197

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 4634) is 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is XIQVNETUBQGFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3.
What are the key properties of 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 357.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 4634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).