N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide

C13H15N3O3 — CID 82988873

IUPACN-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
SMILESC#CC(C)(C)Nc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-5-13(2,3)15-10-8-9(12(17)14-4)6-7-11(10)16(18)19/h1,6-8,15H,2-4H3,(H,14,17)
InChIKeyMXPCWMWCUZFVSN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds4

About N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide

N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide (PubChem CID 82988873) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
PubChem CID82988873
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
SMILESC#CC(C)(C)Nc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-5-13(2,3)15-10-8-9(12(17)14-4)6-7-11(10)16(18)19/h1,6-8,15H,2-4H3,(H,14,17)
InChIKeyMXPCWMWCUZFVSN-UHFFFAOYSA-N
XLogP1.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide 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

3-[(1-amino-2-methylpropan-2-yl)amino]-N-methyl-4-nitrobenzamide
CID 82988408
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
N-methyl-4-nitro-3-(pent-1-yn-3-ylamino)benzamide
CID 106231377
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
N-methyl-4-nitro-3-(piperidin-1-ylamino)benzamide
CID 83026041
N-methyl-4-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzamide
CID 82993069
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide?
The IUPAC name of N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide (CID 82988873) is N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide.
What is the SMILES notation for N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide?
The canonical SMILES for N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide is C#CC(C)(C)Nc1cc(C(=O)NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide?
The InChIKey is MXPCWMWCUZFVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-5-13(2,3)15-10-8-9(12(17)14-4)6-7-11(10)16(18)19/h1,6-8,15H,2-4H3,(H,14,17).
What are the key properties of N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide?
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide has a molecular weight of 261.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide is sourced from PubChem (CID 82988873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).