cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium

C23H28FN2O+ — CID 143173912

IUPACcyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium
SMILESC[NH+](Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C23H27FN2O/c1-26(22-8-3-2-4-9-22)17-19-6-5-7-21(16-19)25-23(27)15-12-18-10-13-20(24)14-11-18/h5-7,10-16,22H,2-4,8-9,17H2,1H3,(H,25,27)/p+1/b15-12+
InChIKeyFULPGVIATOEHMG-NTCAYCPXSA-O
MW367.49 g/mol
LogP3.83
Rot. Bonds6

About cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium

cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium (PubChem CID 143173912) has the molecular formula C23H28FN2O+ and a molecular weight of 367.49 g/mol. Its IUPAC name is cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium
PubChem CID143173912
Molecular FormulaC23H28FN2O+
Molecular Weight367.49 g/mol
Exact Mass367.22
IUPAC Namecyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium
SMILESC[NH+](Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C23H27FN2O/c1-26(22-8-3-2-4-9-22)17-19-6-5-7-21(16-19)25-23(27)15-12-18-10-13-20(24)14-11-18/h5-7,10-16,22H,2-4,8-9,17H2,1H3,(H,25,27)/p+1/b15-12+
InChIKeyFULPGVIATOEHMG-NTCAYCPXSA-O
XLogP3.83
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[[3-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]methyl]-dimethylazanium
CID 74440477
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
(E)-3-(4-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933380
(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 38032223
(E)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 56507958
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
(E)-N-(3-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6161453
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
CID 12818891
(E)-N-(3-fluorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 785785
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 3456876

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium?
The IUPAC name of cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium (CID 143173912) is cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium.
What is the SMILES notation for cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium?
The canonical SMILES for cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium is C[NH+](Cc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium?
The InChIKey is FULPGVIATOEHMG-NTCAYCPXSA-O. The full InChI is InChI=1S/C23H27FN2O/c1-26(22-8-3-2-4-9-22)17-19-6-5-7-21(16-19)25-23(27)15-12-18-10-13-20(24)14-11-18/h5-7,10-16,22H,2-4,8-9,17H2,1H3,(H,25,27)/p+1/b15-12+.
What are the key properties of cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium?
cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium has a molecular weight of 367.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]methyl]-methylazanium is sourced from PubChem (CID 143173912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).