but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate

C22H31NO3 — CID 175476357

IUPACbut-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate
SMILESCC#CCOC(=O)C(O)(c1ccc(N(CC)CC)cc1)C1CCCCC1
InChIInChI=1S/C22H31NO3/c1-4-7-17-26-21(24)22(25,18-11-9-8-10-12-18)19-13-15-20(16-14-19)23(5-2)6-3/h13-16,18,25H,5-6,8-12,17H2,1-3H3
InChIKeyDONULWNCBNQKGC-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.87
Rot. Bonds7

About but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate

but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate (PubChem CID 175476357) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namebut-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate
PubChem CID175476357
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namebut-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate
SMILESCC#CCOC(=O)C(O)(c1ccc(N(CC)CC)cc1)C1CCCCC1
InChIInChI=1S/C22H31NO3/c1-4-7-17-26-21(24)22(25,18-11-9-8-10-12-18)19-13-15-20(16-14-19)23(5-2)6-3/h13-16,18,25H,5-6,8-12,17H2,1-3H3
InChIKeyDONULWNCBNQKGC-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
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;ethanol
CID 22348527
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 59397490
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
[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 44547650
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate
CID 2750043
[(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 but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate?
The IUPAC name of but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate (CID 175476357) is but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate.
What is the SMILES notation for but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate?
The canonical SMILES for but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate is CC#CCOC(=O)C(O)(c1ccc(N(CC)CC)cc1)C1CCCCC1.
What is the InChIKey of but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate?
The InChIKey is DONULWNCBNQKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-7-17-26-21(24)22(25,18-11-9-8-10-12-18)19-13-15-20(16-14-19)23(5-2)6-3/h13-16,18,25H,5-6,8-12,17H2,1-3H3.
What are the key properties of but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate?
but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate has a molecular weight of 357.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 2-cyclohexyl-2-[4-(diethylamino)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 175476357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).