N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide

C14H15FN2O3 — CID 60821326

IUPACN-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCN(CC(N)=O)C(=O)c1cc(F)ccc1C#CCCO
InChIInChI=1S/C14H15FN2O3/c1-17(9-13(16)19)14(20)12-8-11(15)6-5-10(12)4-2-3-7-18/h5-6,8,18H,3,7,9H2,1H3,(H2,16,19)
InChIKeyJBIXWIVWSMZSTH-UHFFFAOYSA-N
MW278.28 g/mol
LogP0.12
Rot. Bonds4

About N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide

N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide (PubChem CID 60821326) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
PubChem CID60821326
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC NameN-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCN(CC(N)=O)C(=O)c1cc(F)ccc1C#CCCO
InChIInChI=1S/C14H15FN2O3/c1-17(9-13(16)19)14(20)12-8-11(15)6-5-10(12)4-2-3-7-18/h5-6,8,18H,3,7,9H2,1H3,(H2,16,19)
InChIKeyJBIXWIVWSMZSTH-UHFFFAOYSA-N
XLogP0.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)benzamide
CID 60816589
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
N-[2-(dimethylamino)ethyl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 63699841
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzamide
CID 63858718
5-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 54921719
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428502
N-(2-amino-2-oxoethyl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54921983
2-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81112952
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61234146
N-cyclopropyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 60820831
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106917649

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide (CID 60821326) is N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide is CN(CC(N)=O)C(=O)c1cc(F)ccc1C#CCCO.
What is the InChIKey of N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The InChIKey is JBIXWIVWSMZSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-17(9-13(16)19)14(20)12-8-11(15)6-5-10(12)4-2-3-7-18/h5-6,8,18H,3,7,9H2,1H3,(H2,16,19).
What are the key properties of N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide has a molecular weight of 278.28 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-5-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 60821326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).