cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium

C24H30FN2O+ — CID 74440477

IUPACcyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1cccc(NC(=O)C=Cc2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C24H29FN2O/c1-27(2,23-9-4-3-5-10-23)18-20-7-6-8-22(17-20)26-24(28)16-13-19-11-14-21(25)15-12-19/h6-8,11-17,23H,3-5,9-10,18H2,1-2H3/p+1
InChIKeyNIJHPNNKGDDKBW-UHFFFAOYSA-O
MW381.52 g/mol
LogP5.39
Rot. Bonds6

About cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium

cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium (PubChem CID 74440477) has the molecular formula C24H30FN2O+ and a molecular weight of 381.52 g/mol. Its IUPAC name is cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Namecyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium
PubChem CID74440477
Molecular FormulaC24H30FN2O+
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Namecyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1cccc(NC(=O)C=Cc2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C24H29FN2O/c1-27(2,23-9-4-3-5-10-23)18-20-7-6-8-22(17-20)26-24(28)16-13-19-11-14-21(25)15-12-19/h6-8,11-17,23H,3-5,9-10,18H2,1-2H3/p+1
InChIKeyNIJHPNNKGDDKBW-UHFFFAOYSA-O
XLogP5.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium
CID 143173912
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(thian-4-yl)azanium
CID 58775901
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 42632890
(E)-3-(4-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933380
[4-[[3-(3-bromophenyl)prop-2-enoylamino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium chloride
CID 74439782
(E)-N-(3-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6161453
(E)-N-(3-fluorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 785785
(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 38032223
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium?
The IUPAC name of cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium (CID 74440477) is cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium?
The canonical SMILES for cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium is C[N+](C)(Cc1cccc(NC(=O)C=Cc2ccc(F)cc2)c1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium?
The InChIKey is NIJHPNNKGDDKBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29FN2O/c1-27(2,23-9-4-3-5-10-23)18-20-7-6-8-22(17-20)26-24(28)16-13-19-11-14-21(25)15-12-19/h6-8,11-17,23H,3-5,9-10,18H2,1-2H3/p+1.
What are the key properties of cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium?
cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium has a molecular weight of 381.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 74440477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).