3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide

C13H18FN3O2 — CID 106343679

IUPAC3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)NC(C(N)=O)C(C)C)cc1F
InChIInChI=1S/C13H18FN3O2/c1-6(2)11(12(16)18)17-13(19)8-4-9(14)7(3)10(15)5-8/h4-6,11H,15H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyIWNPEANMPBYKKK-UHFFFAOYSA-N
MW267.30 g/mol
LogP0.96
Rot. Bonds4

About 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide

3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide (PubChem CID 106343679) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide
PubChem CID106343679
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)NC(C(N)=O)C(C)C)cc1F
InChIInChI=1S/C13H18FN3O2/c1-6(2)11(12(16)18)17-13(19)8-4-9(14)7(3)10(15)5-8/h4-6,11H,15H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyIWNPEANMPBYKKK-UHFFFAOYSA-N
XLogP0.96
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-amino-1-oxopropan-2-yl)-5-fluoro-4-methylbenzamide
CID 60860693
3-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluoro-4-methylbenzamide
CID 61476608
3-amino-5-fluoro-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 54950307
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
3-amino-5-fluoro-N-hexan-3-yl-4-methylbenzamide
CID 62092742
4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide
CID 113268975
3-amino-5-fluoro-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzamide
CID 61471765
3-amino-5-fluoro-4-methyl-N-(1-pyridin-2-ylethyl)benzamide
CID 60862531
3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide
CID 107861714
3-amino-5-fluoro-4-methyl-N-propylbenzamide
CID 60861174
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methyl-4-(methylamino)benzamide
CID 106347135
3-amino-5-fluoro-N-(2-hydroxy-4-methylpentyl)-4-methylbenzamide
CID 107150575

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide (CID 106343679) is 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide is Cc1c(N)cc(C(=O)NC(C(N)=O)C(C)C)cc1F.
What is the InChIKey of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide?
The InChIKey is IWNPEANMPBYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-6(2)11(12(16)18)17-13(19)8-4-9(14)7(3)10(15)5-8/h4-6,11H,15H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide?
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide has a molecular weight of 267.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 106343679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).