[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

C23H27F2N2O2+ — CID 42632890

IUPAC[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)/C=C/c2cc(F)cc(F)c2)cc1)C1CCOCC1
InChIInChI=1S/C23H26F2N2O2/c1-27(2,22-9-11-29-12-10-22)16-17-3-6-21(7-4-17)26-23(28)8-5-18-13-19(24)15-20(25)14-18/h3-8,13-15,22H,9-12,16H2,1-2H3/p+1/b8-5+
InChIKeyPBLCTBFBELHHPJ-VMPITWQZSA-O
MW401.48 g/mol
LogP4.37
Rot. Bonds6

About [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (PubChem CID 42632890) has the molecular formula C23H27F2N2O2+ and a molecular weight of 401.48 g/mol. Its IUPAC name is [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.

Molecular Properties

Compound Name[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
PubChem CID42632890
Molecular FormulaC23H27F2N2O2+
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
SMILESC[N+](C)(Cc1ccc(NC(=O)/C=C/c2cc(F)cc(F)c2)cc1)C1CCOCC1
InChIInChI=1S/C23H26F2N2O2/c1-27(2,22-9-11-29-12-10-22)16-17-3-6-21(7-4-17)26-23(28)8-5-18-13-19(24)15-20(25)14-18/h3-8,13-15,22H,9-12,16H2,1-2H3/p+1/b8-5+
InChIKeyPBLCTBFBELHHPJ-VMPITWQZSA-O
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium
CID 58775901
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25267736
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
CID 25267735
cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium
CID 74440477
dimethyl-[[4-[(1-methyl-3-oxo-2,1-benzothiazole-5-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 71586710
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
CID 950916
3-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 1493876
[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25266330
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
CID 74439782
(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193784

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The IUPAC name of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium (CID 42632890) is [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium.
What is the SMILES notation for [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The canonical SMILES for [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is C[N+](C)(Cc1ccc(NC(=O)/C=C/c2cc(F)cc(F)c2)cc1)C1CCOCC1.
What is the InChIKey of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
The InChIKey is PBLCTBFBELHHPJ-VMPITWQZSA-O. The full InChI is InChI=1S/C23H26F2N2O2/c1-27(2,22-9-11-29-12-10-22)16-17-3-6-21(7-4-17)26-23(28)8-5-18-13-19(24)15-20(25)14-18/h3-8,13-15,22H,9-12,16H2,1-2H3/p+1/b8-5+.
What are the key properties of [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium?
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium has a molecular weight of 401.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium is sourced from PubChem (CID 42632890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).