2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide

C12H18N4O3 — CID 80809375

IUPAC2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-4-15(8-11(17)14-3)10-7-5-6-9(13-2)12(10)16(18)19/h5-7,13H,4,8H2,1-3H3,(H,14,17)
InChIKeyVYKZZDKWCAUVPI-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.21
Rot. Bonds6

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

2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide (PubChem CID 80809375) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
PubChem CID80809375
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-4-15(8-11(17)14-3)10-7-5-6-9(13-2)12(10)16(18)19/h5-7,13H,4,8H2,1-3H3,(H,14,17)
InChIKeyVYKZZDKWCAUVPI-UHFFFAOYSA-N
XLogP1.21
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.21
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'}

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Related Compounds

2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
CID 80754275
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
CID 80806176
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-N-ethyl-1-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80799275
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 103192488
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
N-ethyl-N-methyl-2-[3-(methylamino)-2-nitroanilino]propanamide
CID 103113883
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide?
The IUPAC name of 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide (CID 80809375) is 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide.
What is the SMILES notation for 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide?
The canonical SMILES for 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide is CCN(CC(=O)NC)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide?
The InChIKey is VYKZZDKWCAUVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-4-15(8-11(17)14-3)10-7-5-6-9(13-2)12(10)16(18)19/h5-7,13H,4,8H2,1-3H3,(H,14,17).
What are the key properties of 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide?
2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide has a molecular weight of 266.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-3-(methylamino)-2-nitroanilino]-N-methylacetamide is sourced from PubChem (CID 80809375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).