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

C15H18BrFN2O2 — CID 4876104

IUPAC3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
SMILESCCCNC(=O)CN(C)C(=O)C=Cc1cc(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)
InChIKeyUEDPEIYIMUIENK-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.59
Rot. Bonds6

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

3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide (PubChem CID 4876104) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
PubChem CID4876104
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
SMILESCCCNC(=O)CN(C)C(=O)C=Cc1cc(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)
InChIKeyUEDPEIYIMUIENK-UHFFFAOYSA-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 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide (CID 4876104) is 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide is CCCNC(=O)CN(C)C(=O)C=Cc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
The InChIKey is UEDPEIYIMUIENK-UHFFFAOYSA-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).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide?
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 3-(5-bromo-2-fluorophenyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 4876104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).