(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one

C14H18N2O2 — CID 113290831

IUPAC(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C14H18N2O2/c15-12-6-3-11(4-7-12)5-8-14(18)16-9-1-2-13(17)10-16/h3-8,13,17H,1-2,9-10,15H2/b8-5+
InChIKeyCBGDUMFPCIBZBW-VMPITWQZSA-N
MW246.31 g/mol
LogP1.27
Rot. Bonds2

About (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 113290831) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
PubChem CID113290831
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C14H18N2O2/c15-12-6-3-11(4-7-12)5-8-14(18)16-9-1-2-13(17)10-16/h3-8,13,17H,1-2,9-10,15H2/b8-5+
InChIKeyCBGDUMFPCIBZBW-VMPITWQZSA-N
XLogP1.27
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
1-[(E)-3-(4-aminophenyl)prop-2-enoyl]-N-methylpiperidine-3-carboxamide
CID 103195240
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
(E)-3-(3-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415685
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874
3-[4-(dimethylamino)phenyl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028578
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one (CID 113290831) is (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one is Nc1ccc(/C=C/C(=O)N2CCCC(O)C2)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is CBGDUMFPCIBZBW-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-12-6-3-11(4-7-12)5-8-14(18)16-9-1-2-13(17)10-16/h3-8,13,17H,1-2,9-10,15H2/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 113290831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).