2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide

C13H20N4O3 — CID 80821108

IUPAC2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide
SMILESCCCCN(CC(N)=O)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-3-4-5-16(9-13(14)18)11-6-10(15-2)7-12(8-11)17(19)20/h6-8,15H,3-5,9H2,1-2H3,(H2,14,18)
InChIKeyORGDFTCKFAMVBO-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.73
Rot. Bonds8

About 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide

2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide (PubChem CID 80821108) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide.

Molecular Properties

Compound Name2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide
PubChem CID80821108
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide
SMILESCCCCN(CC(N)=O)c1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-3-4-5-16(9-13(14)18)11-6-10(15-2)7-12(8-11)17(19)20/h6-8,15H,3-5,9H2,1-2H3,(H2,14,18)
InChIKeyORGDFTCKFAMVBO-UHFFFAOYSA-N
XLogP1.73
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.73
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-butyl-3-(methylamino)-5-nitroanilino]acetamide 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

1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
2-(N-ethyl-3-hydrazinyl-5-nitroanilino)-N-methylacetamide
CID 80896043
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
CID 80752537
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
3-N-(cyclobutylmethyl)-3-N-ethyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107403134
2-[N-butyl-4-(ethylaminomethyl)-3-methylanilino]acetamide
CID 62128442
3-hydrazinyl-N-(2-methoxyethyl)-N-(3-methoxypropyl)-5-nitroaniline
CID 80899821
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973

Frequently Asked Questions

What is the IUPAC name of 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide?
The IUPAC name of 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide (CID 80821108) is 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide.
What is the SMILES notation for 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide?
The canonical SMILES for 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide is CCCCN(CC(N)=O)c1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide?
The InChIKey is ORGDFTCKFAMVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-4-5-16(9-13(14)18)11-6-10(15-2)7-12(8-11)17(19)20/h6-8,15H,3-5,9H2,1-2H3,(H2,14,18).
What are the key properties of 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide?
2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide has a molecular weight of 280.33 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide is sourced from PubChem (CID 80821108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).