2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide

C13H20N4O3 — CID 80809284

IUPAC2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
SMILESCCNc1cc(N(CC)CC(=O)NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-4-15-10-6-11(8-12(7-10)17(19)20)16(5-2)9-13(18)14-3/h6-8,15H,4-5,9H2,1-3H3,(H,14,18)
InChIKeyPCJJVQIEVXMIRT-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.60
Rot. Bonds7

About 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide

2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide (PubChem CID 80809284) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
PubChem CID80809284
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
SMILESCCNc1cc(N(CC)CC(=O)NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-4-15-10-6-11(8-12(7-10)17(19)20)16(5-2)9-13(18)14-3/h6-8,15H,4-5,9H2,1-3H3,(H,14,18)
InChIKeyPCJJVQIEVXMIRT-UHFFFAOYSA-N
XLogP1.60
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.60
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 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide 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-(N-ethyl-3-hydrazinyl-5-nitroanilino)-N-methylacetamide
CID 80896043
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
CID 80752537
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
3-N-[1-(dimethylamino)propan-2-yl]-1-N,3-N-diethyl-5-nitrobenzene-1,3-diamine
CID 103192460
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide
CID 80803534
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
CID 80790276
2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide
CID 80821108
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107403134
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide?
The IUPAC name of 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide (CID 80809284) is 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide.
What is the SMILES notation for 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide?
The canonical SMILES for 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide is CCNc1cc(N(CC)CC(=O)NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide?
The InChIKey is PCJJVQIEVXMIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-15-10-6-11(8-12(7-10)17(19)20)16(5-2)9-13(18)14-3/h6-8,15H,4-5,9H2,1-3H3,(H,14,18).
What are the key properties of 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide?
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide has a molecular weight of 280.33 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide is sourced from PubChem (CID 80809284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).