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

C16H21N3O2 — CID 106098227

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)CC(N)=O)c(C#CCN)c1
InChIInChI=1S/C16H21N3O2/c1-11-6-7-13(12(9-11)5-4-8-17)15(21)19-16(2,3)10-14(18)20/h6-7,9H,8,10,17H2,1-3H3,(H2,18,20)(H,19,21)
InChIKeyWNHYJQLELJJCPS-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.69
Rot. Bonds4

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

N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide (PubChem CID 106098227) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide
PubChem CID106098227
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)CC(N)=O)c(C#CCN)c1
InChIInChI=1S/C16H21N3O2/c1-11-6-7-13(12(9-11)5-4-8-17)15(21)19-16(2,3)10-14(18)20/h6-7,9H,8,10,17H2,1-3H3,(H2,18,20)(H,19,21)
InChIKeyWNHYJQLELJJCPS-UHFFFAOYSA-N
XLogP0.69
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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)-4-(3-aminoprop-1-ynyl)-3-methylbenzamide
CID 106098220
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-hydroxy-4-methylbenzamide
CID 104579469
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
CID 106098212
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 106098195
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzamide
CID 106095391
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-4-fluorobenzamide
CID 104579471
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-2,2-dimethylbutanamide
CID 62677312

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide (CID 106098227) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(C)(C)CC(N)=O)c(C#CCN)c1.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide?
The InChIKey is WNHYJQLELJJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-6-7-13(12(9-11)5-4-8-17)15(21)19-16(2,3)10-14(18)20/h6-7,9H,8,10,17H2,1-3H3,(H2,18,20)(H,19,21).
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide has a molecular weight of 287.36 g/mol, XLogP of 0.69, 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)-2-(3-aminoprop-1-ynyl)-4-methylbenzamide is sourced from PubChem (CID 106098227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).