(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide

C22H24F2N2O3 — CID 23573538

IUPAC(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)NC(CO)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C22H24F2N2O3/c23-19-6-4-16(13-20(19)24)5-7-22(28)25-21(15-27)18-3-1-2-17(12-18)14-26-8-10-29-11-9-26/h1-7,12-13,21,27H,8-11,14-15H2,(H,25,28)/b7-5+
InChIKeyLHKPEQYJKAXNKJ-FNORWQNLSA-N
MW402.44 g/mol
LogP2.66
Rot. Bonds7

About (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide

(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 23573538) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
PubChem CID23573538
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)c(F)c1)NC(CO)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C22H24F2N2O3/c23-19-6-4-16(13-20(19)24)5-7-22(28)25-21(15-27)18-3-1-2-17(12-18)14-26-8-10-29-11-9-26/h1-7,12-13,21,27H,8-11,14-15H2,(H,25,28)/b7-5+
InChIKeyLHKPEQYJKAXNKJ-FNORWQNLSA-N
XLogP2.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 58633339
(E)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide
CID 58633349
(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
CID 58633303
3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 90887955
N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91490345
(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 10249664
(E)-3-(3-fluorophenyl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9148657
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9150082
(E)-3-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144809
(E)-3-(3-methylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144807
(E)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144457
3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493876

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide (CID 23573538) is (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(F)c(F)c1)NC(CO)c1cccc(CN2CCOCC2)c1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is LHKPEQYJKAXNKJ-FNORWQNLSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c23-19-6-4-16(13-20(19)24)5-7-22(28)25-21(15-27)18-3-1-2-17(12-18)14-26-8-10-29-11-9-26/h1-7,12-13,21,27H,8-11,14-15H2,(H,25,28)/b7-5+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 402.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 23573538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).