N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide

C15H18FN3O2 — CID 106098212

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(C#CCN)ccc1F
InChIInChI=1S/C15H18FN3O2/c1-15(2,9-13(18)20)19-14(21)11-8-10(4-3-7-17)5-6-12(11)16/h5-6,8H,7,9,17H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyXTBPJWFPZBCZKA-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.52
Rot. Bonds4

About N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide

N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide (PubChem CID 106098212) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
PubChem CID106098212
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(C#CCN)ccc1F
InChIInChI=1S/C15H18FN3O2/c1-15(2,9-13(18)20)19-14(21)11-8-10(4-3-7-17)5-6-12(11)16/h5-6,8H,7,9,17H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyXTBPJWFPZBCZKA-UHFFFAOYSA-N
XLogP0.52
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.52
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

N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-fluorobenzamide
CID 106098217
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide
CID 106098227
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295376
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4-(3-aminoprop-1-ynyl)-3-methylbenzamide
CID 106098220
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 61466175
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897516
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420316
5-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79376979
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(1,2-oxazol-3-yl)benzamide
CID 55131063
5-(3-aminoprop-1-ynyl)-2-fluoro-N-morpholin-4-ylbenzamide
CID 83023656
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(thiadiazol-5-yl)benzamide
CID 114913806

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide (CID 106098212) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide is CC(C)(CC(N)=O)NC(=O)c1cc(C#CCN)ccc1F.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide?
The InChIKey is XTBPJWFPZBCZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-15(2,9-13(18)20)19-14(21)11-8-10(4-3-7-17)5-6-12(11)16/h5-6,8H,7,9,17H2,1-2H3,(H2,18,20)(H,19,21).
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide has a molecular weight of 291.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide is sourced from PubChem (CID 106098212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).