(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one

C20H22N2O2 — CID 75475815

IUPAC(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(O)c1)N1CCCC(Nc2ccccc2)C1
InChIInChI=1S/C20H22N2O2/c23-19-10-4-6-16(14-19)11-12-20(24)22-13-5-9-18(15-22)21-17-7-2-1-3-8-17/h1-4,6-8,10-12,14,18,21,23H,5,9,13,15H2/b12-11+
InChIKeyALVZUIJFXVYVGT-VAWYXSNFSA-N
MW322.41 g/mol
LogP3.51
Rot. Bonds4

About (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one

(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 75475815) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID75475815
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(O)c1)N1CCCC(Nc2ccccc2)C1
InChIInChI=1S/C20H22N2O2/c23-19-10-4-6-16(14-19)11-12-20(24)22-13-5-9-18(15-22)21-17-7-2-1-3-8-17/h1-4,6-8,10-12,14,18,21,23H,5,9,13,15H2/b12-11+
InChIKeyALVZUIJFXVYVGT-VAWYXSNFSA-N
XLogP3.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
CID 56533355
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
N-[(3S)-1-[(Z)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455074
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
N-[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 51101463
methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
(Z)-1-[(3R)-3-anilinopyrrolidin-1-yl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 98499166
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
1-(3-anilinopiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705047
(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881853
2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one (CID 75475815) is (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(O)c1)N1CCCC(Nc2ccccc2)C1.
What is the InChIKey of (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is ALVZUIJFXVYVGT-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-19-10-4-6-16(14-19)11-12-20(24)22-13-5-9-18(15-22)21-17-7-2-1-3-8-17/h1-4,6-8,10-12,14,18,21,23H,5,9,13,15H2/b12-11+.
What are the key properties of (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 75475815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).