2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide

C15H19F2NO3 — CID 111451404

IUPAC2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide
SMILESC=CCCOC(C)C(=O)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C15H19F2NO3/c1-3-4-8-21-10(2)15(20)18-9-13(19)14-11(16)6-5-7-12(14)17/h3,5-7,10,13,19H,1,4,8-9H2,2H3,(H,18,20)
InChIKeyDOTMOJCNJRQVFX-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.10
Rot. Bonds8

About 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide

2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 111451404) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide
PubChem CID111451404
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide
SMILESC=CCCOC(C)C(=O)NCC(O)c1c(F)cccc1F
InChIInChI=1S/C15H19F2NO3/c1-3-4-8-21-10(2)15(20)18-9-13(19)14-11(16)6-5-7-12(14)17/h3,5-7,10,13,19H,1,4,8-9H2,2H3,(H,18,20)
InChIKeyDOTMOJCNJRQVFX-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enoxy-N-[2-(methylamino)propyl]propanamide
CID 120828523
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-(2-fluorophenyl)propanamide
CID 111451334
2-(azepan-1-yl)-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide
CID 111478283
1-butyl-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111450361
N-(2-aminophenyl)-2-but-3-enoxypropanamide;hydrochloride
CID 119422818
2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
CID 119351982
1-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 95775482
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylphenyl)urea
CID 111452505
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(1-methoxybutan-2-yl)urea
CID 111450715
(1R)-1-(2,6-difluorophenyl)but-3-en-1-ol
CID 101125248
1-(2,6-difluorophenyl)-2-(2-methoxyethoxyamino)ethanol
CID 82722763
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluorobenzamide
CID 111451432

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide (CID 111451404) is 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide is C=CCCOC(C)C(=O)NCC(O)c1c(F)cccc1F.
What is the InChIKey of 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide?
The InChIKey is DOTMOJCNJRQVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-3-4-8-21-10(2)15(20)18-9-13(19)14-11(16)6-5-7-12(14)17/h3,5-7,10,13,19H,1,4,8-9H2,2H3,(H,18,20).
What are the key properties of 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide?
2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 299.32 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 111451404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).