cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane

C25H41NO3 — CID 142945990

IUPACcyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
SMILESC1CCCCC1.CC.CCN(CC)CC#CCOC(=O)C(C)(O)c1ccccc1
InChIInChI=1S/C17H23NO3.C6H12.C2H6/c1-4-18(5-2)13-9-10-14-21-16(19)17(3,20)15-11-7-6-8-12-15;1-2-4-6-5-3-1;1-2/h6-8,11-12,20H,4-5,13-14H2,1-3H3;1-6H2;1-2H3
InChIKeyNDTVOCHVROZSKS-UHFFFAOYSA-N
MW403.61 g/mol
LogP5.15
Rot. Bonds6

About cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane

cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane (PubChem CID 142945990) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane.

Molecular Properties

Compound Namecyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
PubChem CID142945990
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Namecyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
SMILESC1CCCCC1.CC.CCN(CC)CC#CCOC(=O)C(C)(O)c1ccccc1
InChIInChI=1S/C17H23NO3.C6H12.C2H6/c1-4-18(5-2)13-9-10-14-21-16(19)17(3,20)15-11-7-6-8-12-15;1-2-4-6-5-3-1;1-2/h6-8,11-12,20H,4-5,13-14H2,1-3H3;1-6H2;1-2H3
InChIKeyNDTVOCHVROZSKS-UHFFFAOYSA-N
XLogP5.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.15
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

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
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
4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate
CID 170568283
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
CID 636417
4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate;methanol
CID 170568282
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69463007
1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
CID 53350693
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589

Frequently Asked Questions

What is the IUPAC name of cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane?
The IUPAC name of cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane (CID 142945990) is cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane.
What is the SMILES notation for cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane?
The canonical SMILES for cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane is C1CCCCC1.CC.CCN(CC)CC#CCOC(=O)C(C)(O)c1ccccc1.
What is the InChIKey of cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane?
The InChIKey is NDTVOCHVROZSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.C6H12.C2H6/c1-4-18(5-2)13-9-10-14-21-16(19)17(3,20)15-11-7-6-8-12-15;1-2-4-6-5-3-1;1-2/h6-8,11-12,20H,4-5,13-14H2,1-3H3;1-6H2;1-2H3.
What are the key properties of cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane?
cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane has a molecular weight of 403.61 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane is sourced from PubChem (CID 142945990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).