4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione

C15H17NO2 — CID 57235481

IUPAC4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
SMILESO=C(C=Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C15H17NO2/c17-14(10-9-13-7-3-1-4-8-13)15(18)16-11-5-2-6-12-16/h1,3-4,7-10H,2,5-6,11-12H2
InChIKeyANCJTOORPFUDCF-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.28
Rot. Bonds3

About 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione

4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione (PubChem CID 57235481) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione.

Molecular Properties

Compound Name4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
PubChem CID57235481
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
SMILESO=C(C=Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C15H17NO2/c17-14(10-9-13-7-3-1-4-8-13)15(18)16-11-5-2-6-12-16/h1,3-4,7-10H,2,5-6,11-12H2
InChIKeyANCJTOORPFUDCF-UHFFFAOYSA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione 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

4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756
(E)-N-[(E)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 2295931
5-phenyl-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 2798165
(E)-N-[(Z)-3-oxo-1-phenyl-3-pyrrolidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 155278050
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
piperidin-1-yl (E)-3-phenylprop-2-enoate
CID 135365277
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
(E)-1-(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-phenylbut-3-ene-1,2-dione
CID 138009248
(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 909634
(E)-3-phenyl-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]prop-2-enamide
CID 127179670
N-ethyl-N-[(E)-3-phenylprop-2-enoyl]piperidine-1-carboxamide
CID 70157803

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione?
The IUPAC name of 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione (CID 57235481) is 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione.
What is the SMILES notation for 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione?
The canonical SMILES for 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione is O=C(C=Cc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione?
The InChIKey is ANCJTOORPFUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c17-14(10-9-13-7-3-1-4-8-13)15(18)16-11-5-2-6-12-16/h1,3-4,7-10H,2,5-6,11-12H2.
What are the key properties of 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione?
4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione has a molecular weight of 243.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione is sourced from PubChem (CID 57235481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).