(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one

C23H24N2O2 — CID 33309701

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C23H24N2O2/c26-23(13-12-22-24-20-8-4-5-9-21(20)27-22)25-16-14-19(15-17-25)11-10-18-6-2-1-3-7-18/h1-9,12-13,19H,10-11,14-17H2/b13-12+
InChIKeyYXUYEKNMOSMDTN-OUKQBFOZSA-N
MW360.46 g/mol
LogP4.71
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 33309701) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID33309701
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C23H24N2O2/c26-23(13-12-22-24-20-8-4-5-9-21(20)27-22)25-16-14-19(15-17-25)11-10-18-6-2-1-3-7-18/h1-9,12-13,19H,10-11,14-17H2/b13-12+
InChIKeyYXUYEKNMOSMDTN-OUKQBFOZSA-N
XLogP4.71
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78803554
1-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 126766527
3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 74880499
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303876
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 103597613
3-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359339
3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 126805749
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31725733
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 30492994
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(4-benzylpiperazin-1-yl)ethyl]prop-2-enamide
CID 39982246
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46817152
cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one (CID 33309701) is (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2o1)N1CCC(CCc2ccccc2)CC1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YXUYEKNMOSMDTN-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-23(13-12-22-24-20-8-4-5-9-21(20)27-22)25-16-14-19(15-17-25)11-10-18-6-2-1-3-7-18/h1-9,12-13,19H,10-11,14-17H2/b13-12+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 360.46 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 33309701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).