(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide

C23H27FN2O2 — CID 11749382

IUPAC(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESC[C@@H]1CN(c2cccc([C@H](C)NC(=O)/C=C/c3ccccc3F)c2)C[C@H](C)O1
InChIInChI=1S/C23H27FN2O2/c1-16-14-26(15-17(2)28-16)21-9-6-8-20(13-21)18(3)25-23(27)12-11-19-7-4-5-10-22(19)24/h4-13,16-18H,14-15H2,1-3H3,(H,25,27)/b12-11+/t16-,17+,18-/m0/s1
InChIKeyMMTYMNYZNWKRIA-ANPJYKQMSA-N
MW382.48 g/mol
LogP4.33
Rot. Bonds5

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

(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 11749382) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID11749382
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESC[C@@H]1CN(c2cccc([C@H](C)NC(=O)/C=C/c3ccccc3F)c2)C[C@H](C)O1
InChIInChI=1S/C23H27FN2O2/c1-16-14-26(15-17(2)28-16)21-9-6-8-20(13-21)18(3)25-23(27)12-11-19-7-4-5-10-22(19)24/h4-13,16-18H,14-15H2,1-3H3,(H,25,27)/b12-11+/t16-,17+,18-/m0/s1
InChIKeyMMTYMNYZNWKRIA-ANPJYKQMSA-N
XLogP4.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.33
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)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
CID 22605666
N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 67550704
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
3-(2-fluorophenyl)-N-[1-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 4634324
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]prop-2-enamide;(E)-3-(2-fluorophenyl)prop-2-enoic acid;(1S)-1-(3-imidazol-1-ylphenyl)ethanamine
CID 157074935
N-[(1S)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 57352832
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10473817
N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide
CID 91521603

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide (CID 11749382) is (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide is C[C@@H]1CN(c2cccc([C@H](C)NC(=O)/C=C/c3ccccc3F)c2)C[C@H](C)O1.
What is the InChIKey of (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is MMTYMNYZNWKRIA-ANPJYKQMSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-16-14-26(15-17(2)28-16)21-9-6-8-20(13-21)18(3)25-23(27)12-11-19-7-4-5-10-22(19)24/h4-13,16-18H,14-15H2,1-3H3,(H,25,27)/b12-11+/t16-,17+,18-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide?
(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 382.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 11749382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).