(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide

C19H26BrFN2O2 — CID 43064133

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
SMILESCC1CN(C(C)(C)CNC(=O)/C=C/c2cc(Br)ccc2F)CC(C)O1
InChIInChI=1S/C19H26BrFN2O2/c1-13-10-23(11-14(2)25-13)19(3,4)12-22-18(24)8-5-15-9-16(20)6-7-17(15)21/h5-9,13-14H,10-12H2,1-4H3,(H,22,24)/b8-5+
InChIKeyQIXNIYOZCRLRDM-VMPITWQZSA-N
MW413.33 g/mol
LogP3.61
Rot. Bonds5

About (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide (PubChem CID 43064133) has the molecular formula C19H26BrFN2O2 and a molecular weight of 413.33 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
PubChem CID43064133
Molecular FormulaC19H26BrFN2O2
Molecular Weight413.33 g/mol
Exact Mass412.12
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
SMILESCC1CN(C(C)(C)CNC(=O)/C=C/c2cc(Br)ccc2F)CC(C)O1
InChIInChI=1S/C19H26BrFN2O2/c1-13-10-23(11-14(2)25-13)19(3,4)12-22-18(24)8-5-15-9-16(20)6-7-17(15)21/h5-9,13-14H,10-12H2,1-4H3,(H,22,24)/b8-5+
InChIKeyQIXNIYOZCRLRDM-VMPITWQZSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.61
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

4-[3-(5-Bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 2450523
(E)-3-(4-bromophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 6212780
5-bromo-N-(3-ethyl-2-morpholin-4-ylpentyl)-2-fluorobenzamide
CID 42943278
4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 2450521
(E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 2538684
ethyl 4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 2678385
3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 4876104
CID 4881673
CID 4881673
(E)-3-(5-bromo-2-fluorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7964140
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(tert-butylamino)-2-oxoethyl]prop-2-enamide
CID 8133135
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9167678
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167679

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide (CID 43064133) is (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide is CC1CN(C(C)(C)CNC(=O)/C=C/c2cc(Br)ccc2F)CC(C)O1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide?
The InChIKey is QIXNIYOZCRLRDM-VMPITWQZSA-N. The full InChI is InChI=1S/C19H26BrFN2O2/c1-13-10-23(11-14(2)25-13)19(3,4)12-22-18(24)8-5-15-9-16(20)6-7-17(15)21/h5-9,13-14H,10-12H2,1-4H3,(H,22,24)/b8-5+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide has a molecular weight of 413.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide is sourced from PubChem (CID 43064133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).