(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide

C23H26F2N2O2 — CID 22605666

IUPAC(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CN(c2cccc(C(C)NC(=O)/C=C/c3cc(F)ccc3F)c2)CC(C)O1
InChIInChI=1S/C23H26F2N2O2/c1-15-13-27(14-16(2)29-15)21-6-4-5-18(12-21)17(3)26-23(28)10-7-19-11-20(24)8-9-22(19)25/h4-12,15-17H,13-14H2,1-3H3,(H,26,28)/b10-7+
InChIKeyDTSIQBYPRZCPOO-JXMROGBWSA-N
MW400.47 g/mol
LogP4.47
Rot. Bonds5

About (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 22605666) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
PubChem CID22605666
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
SMILESCC1CN(c2cccc(C(C)NC(=O)/C=C/c3cc(F)ccc3F)c2)CC(C)O1
InChIInChI=1S/C23H26F2N2O2/c1-15-13-27(14-16(2)29-15)21-6-4-5-18(12-21)17(3)26-23(28)10-7-19-11-20(24)8-9-22(19)25/h4-12,15-17H,13-14H2,1-3H3,(H,26,28)/b10-7+
InChIKeyDTSIQBYPRZCPOO-JXMROGBWSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 11749382
N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 67550704
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-[3-[(6-methyl-3-pyridinyl)oxy]phenyl]ethyl]prop-2-enamide
CID 10023539
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide
CID 91521603
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]prop-2-enoic acid
CID 104959525
(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 10249664
(E)-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[(1R)-1-[3-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethyl]prop-2-enamide
CID 142190211

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide (CID 22605666) is (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide is CC1CN(c2cccc(C(C)NC(=O)/C=C/c3cc(F)ccc3F)c2)CC(C)O1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is DTSIQBYPRZCPOO-JXMROGBWSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c1-15-13-27(14-16(2)29-15)21-6-4-5-18(12-21)17(3)26-23(28)10-7-19-11-20(24)8-9-22(19)25/h4-12,15-17H,13-14H2,1-3H3,(H,26,28)/b10-7+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 400.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 22605666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).