4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate

C23H31NO2 — CID 170568283

IUPAC4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate
SMILESCCN(CC)CC#CCOC(=O)C(C=C1CCCCC1)c1ccccc1
InChIInChI=1S/C23H31NO2/c1-3-24(4-2)17-11-12-18-26-23(25)22(21-15-9-6-10-16-21)19-20-13-7-5-8-14-20/h6,9-10,15-16,19,22H,3-5,7-8,13-14,17-18H2,1-2H3
InChIKeyLSTNMZSCQMVRBD-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.55
Rot. Bonds7

About 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate

4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate (PubChem CID 170568283) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate.

Molecular Properties

Compound Name4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate
PubChem CID170568283
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate
SMILESCCN(CC)CC#CCOC(=O)C(C=C1CCCCC1)c1ccccc1
InChIInChI=1S/C23H31NO2/c1-3-24(4-2)17-11-12-18-26-23(25)22(21-15-9-6-10-16-21)19-20-13-7-5-8-14-20/h6,9-10,15-16,19,22H,3-5,7-8,13-14,17-18H2,1-2H3
InChIKeyLSTNMZSCQMVRBD-UHFFFAOYSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate;methanol
CID 170568282
cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
CID 142945990
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
6-(diethylamino)-1,1-diphenylhex-4-yn-2-one
CID 57339628
N,N-diethyl-5-(4-methoxyphenyl)-5-phenylpent-2-yn-1-amine;oxalic acid
CID 2892779
N,N-diethyl-4,4-diphenylbut-2-yn-1-amine
CID 1415531
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium
CID 57273098
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
2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
CID 657315

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate?
The IUPAC name of 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate (CID 170568283) is 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate.
What is the SMILES notation for 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate?
The canonical SMILES for 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate is CCN(CC)CC#CCOC(=O)C(C=C1CCCCC1)c1ccccc1.
What is the InChIKey of 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate?
The InChIKey is LSTNMZSCQMVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-3-24(4-2)17-11-12-18-26-23(25)22(21-15-9-6-10-16-21)19-20-13-7-5-8-14-20/h6,9-10,15-16,19,22H,3-5,7-8,13-14,17-18H2,1-2H3.
What are the key properties of 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate?
4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate has a molecular weight of 353.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)but-2-ynyl 3-cyclohexylidene-2-phenylpropanoate is sourced from PubChem (CID 170568283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).