(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one

C25H30N2O3 — CID 86971115

IUPAC(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCOCC2)cc1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C25H30N2O3/c28-25(13-10-21-8-11-23(12-9-21)26-15-17-29-18-16-26)27-14-4-5-22(19-27)20-30-24-6-2-1-3-7-24/h1-3,6-13,22H,4-5,14-20H2/b13-10+
InChIKeyGQUZULMCQLCLMV-JLHYYAGUSA-N
MW406.53 g/mol
LogP3.85
Rot. Bonds6

About (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 86971115) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID86971115
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCOCC2)cc1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C25H30N2O3/c28-25(13-10-21-8-11-23(12-9-21)26-15-17-29-18-16-26)27-14-4-5-22(19-27)20-30-24-6-2-1-3-7-24/h1-3,6-13,22H,4-5,14-20H2/b13-10+
InChIKeyGQUZULMCQLCLMV-JLHYYAGUSA-N
XLogP3.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
CID 86971190
4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 129009152
3-amino-1-[3-(phenoxymethyl)piperidin-1-yl]propan-1-one
CID 102560007
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-3-(4-methoxyphenyl)-1-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 92763270
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
(E)-1-(3-methylpiperazin-1-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 122147835
2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
CID 126781826
2-(4-ethoxyphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 110638412

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 86971115) is (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCOCC2)cc1)N1CCCC(COc2ccccc2)C1.
What is the InChIKey of (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GQUZULMCQLCLMV-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H30N2O3/c28-25(13-10-21-8-11-23(12-9-21)26-15-17-29-18-16-26)27-14-4-5-22(19-27)20-30-24-6-2-1-3-7-24/h1-3,6-13,22H,4-5,14-20H2/b13-10+.
What are the key properties of (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 406.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-ylphenyl)-1-[3-(phenoxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86971115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).