(4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate

C16H19NO3 — CID 581744

IUPAC(4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate
SMILESCC(=O)OC(C#CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C16H19NO3/c1-14(18)20-16(15-6-3-2-4-7-15)8-5-9-17-10-12-19-13-11-17/h2-4,6-7,16H,9-13H2,1H3
InChIKeyDPVIACOEMRUNEG-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.63
Rot. Bonds3

About (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate

(4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate (PubChem CID 581744) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate.

Molecular Properties

Compound Name(4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate
PubChem CID581744
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate
SMILESCC(=O)OC(C#CCN1CCOCC1)c1ccccc1
InChIInChI=1S/C16H19NO3/c1-14(18)20-16(15-6-3-2-4-7-15)8-5-9-17-10-12-19-13-11-17/h2-4,6-7,16H,9-13H2,1H3
InChIKeyDPVIACOEMRUNEG-UHFFFAOYSA-N
XLogP1.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diphenhydramine
CID 3100
Phendimetrazine
CID 30487
Bontril
CID 12460
Emetonium iodide
CID 80084
1-Piperazinepropionic acid, 4-(2-(diphenylmethoxy)ethyl)-, sodium salt, hemihydrate
CID 23693343
Ethylbenzhydramine
CID 12552
Levophacetoperane
CID 15706387
2-Phenyl-4-propyl-tetrahydro-1,4-oxazine
CID 6430941
Ethylbenzhydramine hydrochloride
CID 66574
Piperidine, 1-(beta-ethoxyphenethyl)-
CID 99794
4-(4-Benzyloxy-but-2-ynyl)-morpholine
CID 6603561
4-Ethyl-2-phenylmorpholine
CID 233190

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate?
The IUPAC name of (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate (CID 581744) is (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate.
What is the SMILES notation for (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate?
The canonical SMILES for (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate is CC(=O)OC(C#CCN1CCOCC1)c1ccccc1.
What is the InChIKey of (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate?
The InChIKey is DPVIACOEMRUNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-14(18)20-16(15-6-3-2-4-7-15)8-5-9-17-10-12-19-13-11-17/h2-4,6-7,16H,9-13H2,1H3.
What are the key properties of (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate?
(4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate has a molecular weight of 273.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-yl-1-phenylbut-2-ynyl) acetate is sourced from PubChem (CID 581744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).