2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide

C13H19N3O5 — CID 83005503

IUPAC2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
SMILESCOc1cc(NC(C)C(=O)N(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-8(13(17)15(2)3)14-9-6-11(20-4)12(21-5)7-10(9)16(18)19/h6-8,14H,1-5H3
InChIKeyXLKMWIRYXKHCIW-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.50
Rot. Bonds6

About 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide

2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide (PubChem CID 83005503) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
PubChem CID83005503
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
SMILESCOc1cc(NC(C)C(=O)N(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H19N3O5/c1-8(13(17)15(2)3)14-9-6-11(20-4)12(21-5)7-10(9)16(18)19/h6-8,14H,1-5H3
InChIKeyXLKMWIRYXKHCIW-UHFFFAOYSA-N
XLogP1.50
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
CID 83008002
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 83005687
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
(2R)-2-(5-tert-butyl-2-methoxyanilino)-N,N-dimethylpropanamide
CID 9044303
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
CID 103578140
3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
CID 110445111
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide?
The IUPAC name of 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide (CID 83005503) is 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide is COc1cc(NC(C)C(=O)N(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide?
The InChIKey is XLKMWIRYXKHCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(13(17)15(2)3)14-9-6-11(20-4)12(21-5)7-10(9)16(18)19/h6-8,14H,1-5H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide?
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide has a molecular weight of 297.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide is sourced from PubChem (CID 83005503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).