N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide

C17H21FN2O2 — CID 166419011

IUPACN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide
SMILESC=CCC(C(=O)Nc1ccc(F)c(NC(=O)C=C)c1)C(C)C
InChIInChI=1S/C17H21FN2O2/c1-5-7-13(11(3)4)17(22)19-12-8-9-14(18)15(10-12)20-16(21)6-2/h5-6,8-11,13H,1-2,7H2,3-4H3,(H,19,22)(H,20,21)
InChIKeyIAUSHPPMRIBDKY-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.74
Rot. Bonds7

About N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide (PubChem CID 166419011) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide
PubChem CID166419011
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide
SMILESC=CCC(C(=O)Nc1ccc(F)c(NC(=O)C=C)c1)C(C)C
InChIInChI=1S/C17H21FN2O2/c1-5-7-13(11(3)4)17(22)19-12-8-9-14(18)15(10-12)20-16(21)6-2/h5-6,8-11,13H,1-2,7H2,3-4H3,(H,19,22)(H,20,21)
InChIKeyIAUSHPPMRIBDKY-UHFFFAOYSA-N
XLogP3.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
CID 166403610
N-(3-acetamido-4-fluorophenyl)-2-bromo-3-methylbutanamide
CID 43347135
N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404909
N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404923
N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166407606
N-(3-acetamido-4-fluorophenyl)-2,2-difluoroacetamide
CID 113220904
5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 166403649
2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide
CID 104778206
5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 166405393
N-[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-2-oxoethyl]-3-hydroxybenzamide
CID 166405352
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-methylindole-4-carboxamide
CID 166405453
N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 43422996

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide?
The IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide (CID 166419011) is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide.
What is the SMILES notation for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide?
The canonical SMILES for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide is C=CCC(C(=O)Nc1ccc(F)c(NC(=O)C=C)c1)C(C)C.
What is the InChIKey of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide?
The InChIKey is IAUSHPPMRIBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-5-7-13(11(3)4)17(22)19-12-8-9-14(18)15(10-12)20-16(21)6-2/h5-6,8-11,13H,1-2,7H2,3-4H3,(H,19,22)(H,20,21).
What are the key properties of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide?
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide has a molecular weight of 304.37 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide is sourced from PubChem (CID 166419011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).