N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide

C13H13FN2O3 — CID 60821465

IUPACN-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H13FN2O3/c14-10-3-4-11(9(8-10)2-1-7-17)13(19)16-6-5-12(15)18/h3-4,8,17H,5-7H2,(H2,15,18)(H,16,19)
InChIKeyMYYKTNIUEQEYFQ-UHFFFAOYSA-N
MW264.26 g/mol
LogP-0.23
Rot. Bonds4

About N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide

N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 60821465) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID60821465
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC NameN-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H13FN2O3/c14-10-3-4-11(9(8-10)2-1-7-17)13(19)16-6-5-12(15)18/h3-4,8,17H,5-7H2,(H2,15,18)(H,16,19)
InChIKeyMYYKTNIUEQEYFQ-UHFFFAOYSA-N
XLogP-0.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzamide
CID 63960542
N-(3-ethoxypropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816580
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62978558
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816119
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231720
N-cyclobutyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62416791
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 60816255
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422360
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(pyridazin-3-ylmethyl)benzamide
CID 106897465
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(thiophen-2-ylmethyl)benzamide
CID 60821335
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54921677
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide (CID 60821465) is N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide is NC(=O)CCNC(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is MYYKTNIUEQEYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-10-3-4-11(9(8-10)2-1-7-17)13(19)16-6-5-12(15)18/h3-4,8,17H,5-7H2,(H2,15,18)(H,16,19).
What are the key properties of N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide?
N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 264.26 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 60821465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).