(E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide

C15H18BrFN2O2 — CID 2538684

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
SMILESCCCNC(=O)CN(C)C(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H18BrFN2O2/c1-3-8-18-14(20)10-19(2)15(21)7-4-11-9-12(16)5-6-13(11)17/h4-7,9H,3,8,10H2,1-2H3,(H,18,20)/b7-4+
InChIKeyUEDPEIYIMUIENK-QPJJXVBHSA-N
MW357.22 g/mol
LogP2.59
Rot. Bonds6

About (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide (PubChem CID 2538684) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
PubChem CID2538684
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
SMILESCCCNC(=O)CN(C)C(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C15H18BrFN2O2/c1-3-8-18-14(20)10-19(2)15(21)7-4-11-9-12(16)5-6-13(11)17/h4-7,9H,3,8,10H2,1-2H3,(H,18,20)/b7-4+
InChIKeyUEDPEIYIMUIENK-QPJJXVBHSA-N
XLogP2.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide (CID 2538684) is (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide is CCCNC(=O)CN(C)C(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
The InChIKey is UEDPEIYIMUIENK-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-3-8-18-14(20)10-19(2)15(21)7-4-11-9-12(16)5-6-13(11)17/h4-7,9H,3,8,10H2,1-2H3,(H,18,20)/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide has a molecular weight of 357.22 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 2538684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).