3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide

C14H16N4O3 — CID 106346065

IUPAC3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])c2cccnc12)C(N)=O
InChIInChI=1S/C14H16N4O3/c1-8(2)12(14(15)19)17-10-5-6-11(18(20)21)9-4-3-7-16-13(9)10/h3-8,12,17H,1-2H3,(H2,15,19)
InChIKeyBESNUAMRZNMIBZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.06
Rot. Bonds5

About 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide

3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide (PubChem CID 106346065) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide.

Molecular Properties

Compound Name3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide
PubChem CID106346065
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])c2cccnc12)C(N)=O
InChIInChI=1S/C14H16N4O3/c1-8(2)12(14(15)19)17-10-5-6-11(18(20)21)9-4-3-7-16-13(9)10/h3-8,12,17H,1-2H3,(H2,15,19)
InChIKeyBESNUAMRZNMIBZ-UHFFFAOYSA-N
XLogP2.06
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide 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

2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
N-(dicyclopropylmethyl)-5-nitroquinolin-8-amine
CID 60723743
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
CID 115637728
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
N-(2,5-dimethylpyrrol-1-yl)-5-nitroquinolin-8-amine
CID 79108207
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide?
The IUPAC name of 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide (CID 106346065) is 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide.
What is the SMILES notation for 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide?
The canonical SMILES for 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide is CC(C)C(Nc1ccc([N+](=O)[O-])c2cccnc12)C(N)=O.
What is the InChIKey of 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide?
The InChIKey is BESNUAMRZNMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8(2)12(14(15)19)17-10-5-6-11(18(20)21)9-4-3-7-16-13(9)10/h3-8,12,17H,1-2H3,(H2,15,19).
What are the key properties of 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide?
3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide has a molecular weight of 288.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide is sourced from PubChem (CID 106346065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).