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

C12H16FN3O2 — CID 103296858

IUPAC5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cc(N)cc(C(=O)NC(C)CC(N)=O)c1F
InChIInChI=1S/C12H16FN3O2/c1-6-3-8(14)5-9(11(6)13)12(18)16-7(2)4-10(15)17/h3,5,7H,4,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyPHJWGDQSIAYLGM-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.71
Rot. Bonds4

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

5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide (PubChem CID 103296858) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide
PubChem CID103296858
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cc(N)cc(C(=O)NC(C)CC(N)=O)c1F
InChIInChI=1S/C12H16FN3O2/c1-6-3-8(14)5-9(11(6)13)12(18)16-7(2)4-10(15)17/h3,5,7H,4,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyPHJWGDQSIAYLGM-UHFFFAOYSA-N
XLogP0.71
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbenzamide
CID 106152505
5-amino-N-(2,3-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103296542
5-amino-2-fluoro-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106281069
5-amino-N-(4-amino-4-oxobutan-2-yl)-2-chloropyridine-3-carboxamide
CID 114046062
5-amino-N-[1-(4-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296055
5-amino-2-fluoro-3-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 103296755
5-amino-2-fluoro-3-methyl-N-(1-phenylpropyl)benzamide
CID 103296385
N-(4-amino-4-oxobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115649751
N-(4-amino-4-oxobutan-2-yl)-2-hydroxy-3-methylbenzamide
CID 115664821
4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
CID 113269006
5-amino-2-fluoro-3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106208086
5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296176

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide?
The IUPAC name of 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide (CID 103296858) is 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide is Cc1cc(N)cc(C(=O)NC(C)CC(N)=O)c1F.
What is the InChIKey of 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide?
The InChIKey is PHJWGDQSIAYLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-6-3-8(14)5-9(11(6)13)12(18)16-7(2)4-10(15)17/h3,5,7H,4,14H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide?
5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide has a molecular weight of 253.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-amino-4-oxobutan-2-yl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 103296858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).