(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

C21H22F2N2O2 — CID 78877006

IUPAC(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H22F2N2O2/c22-19-2-1-3-20(23)18(19)8-9-21(26)24-14-16-4-6-17(7-5-16)15-25-10-12-27-13-11-25/h1-9H,10-15H2,(H,24,26)/b9-8+
InChIKeyZSAAFNVHYREAIZ-CMDGGOBGSA-N
MW372.42 g/mol
LogP3.13
Rot. Bonds6

About (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 78877006) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID78877006
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H22F2N2O2/c22-19-2-1-3-20(23)18(19)8-9-21(26)24-14-16-4-6-17(7-5-16)15-25-10-12-27-13-11-25/h1-9H,10-15H2,(H,24,26)/b9-8+
InChIKeyZSAAFNVHYREAIZ-CMDGGOBGSA-N
XLogP3.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.13
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-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18289148
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68509262
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37152698
(Z)-3-(2,6-difluorophenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 94104778
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55971403
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
(E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94133447
2-(2-fluorophenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 94136673
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide (CID 78877006) is (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1c(F)cccc1F)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is ZSAAFNVHYREAIZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-19-2-1-3-20(23)18(19)8-9-21(26)24-14-16-4-6-17(7-5-16)15-25-10-12-27-13-11-25/h1-9H,10-15H2,(H,24,26)/b9-8+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 372.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 78877006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).