5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide

C15H18FN3O2 — CID 61466175

IUPAC5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESCC(NC(=O)c1cc(C#CCN)ccc1F)C(=O)N(C)C
InChIInChI=1S/C15H18FN3O2/c1-10(15(21)19(2)3)18-14(20)12-9-11(5-4-8-17)6-7-13(12)16/h6-7,9-10H,8,17H2,1-3H3,(H,18,20)
InChIKeyFGJIMGZHKNWNLE-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.34
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide

5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide (PubChem CID 61466175) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
PubChem CID61466175
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
SMILESCC(NC(=O)c1cc(C#CCN)ccc1F)C(=O)N(C)C
InChIInChI=1S/C15H18FN3O2/c1-10(15(21)19(2)3)18-14(20)12-9-11(5-4-8-17)6-7-13(12)16/h6-7,9-10H,8,17H2,1-3H3,(H,18,20)
InChIKeyFGJIMGZHKNWNLE-UHFFFAOYSA-N
XLogP0.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.34
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-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 61466262
3-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 61466129
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 62954188
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217826
5-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 115986909
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 82949591
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
CID 61041847
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
CID 106098212
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295376
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 55131063
4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
CID 61466718

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide (CID 61466175) is 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide is CC(NC(=O)c1cc(C#CCN)ccc1F)C(=O)N(C)C.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide?
The InChIKey is FGJIMGZHKNWNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-10(15(21)19(2)3)18-14(20)12-9-11(5-4-8-17)6-7-13(12)16/h6-7,9-10H,8,17H2,1-3H3,(H,18,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide?
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide has a molecular weight of 291.33 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 61466175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).