2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide

C26H40N8O8 — CID 162113277

IUPAC2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide
SMILESCOc1cc(N(C)C(C)C(=O)N(C)C)c([N+](=O)[O-])cc1N.COc1cc(N(C)C(C)C(=O)N(C)C)c([N+](=O)[O-])cc1N
InChIInChI=1S/2C13H20N4O4/c2*1-8(13(18)15(2)3)16(4)10-7-12(21-5)9(14)6-11(10)17(19)20/h2*6-8H,14H2,1-5H3
InChIKeyZGKXYQIVAGCZHU-UHFFFAOYSA-N
MW592.65 g/mol
LogP2.20
Rot. Bonds10

About 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide

2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide (PubChem CID 162113277) has the molecular formula C26H40N8O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide
PubChem CID162113277
Molecular FormulaC26H40N8O8
Molecular Weight592.65 g/mol
Exact Mass592.30
IUPAC Name2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide
SMILESCOc1cc(N(C)C(C)C(=O)N(C)C)c([N+](=O)[O-])cc1N.COc1cc(N(C)C(C)C(=O)N(C)C)c([N+](=O)[O-])cc1N
InChIInChI=1S/2C13H20N4O4/c2*1-8(13(18)15(2)3)16(4)10-7-12(21-5)9(14)6-11(10)17(19)20/h2*6-8H,14H2,1-5H3
InChIKeyZGKXYQIVAGCZHU-UHFFFAOYSA-N
XLogP2.20
TPSA203.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503
1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine
CID 140851194
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
CID 62638848
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide?
The IUPAC name of 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide (CID 162113277) is 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide is COc1cc(N(C)C(C)C(=O)N(C)C)c([N+](=O)[O-])cc1N.COc1cc(N(C)C(C)C(=O)N(C)C)c([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide?
The InChIKey is ZGKXYQIVAGCZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20N4O4/c2*1-8(13(18)15(2)3)16(4)10-7-12(21-5)9(14)6-11(10)17(19)20/h2*6-8H,14H2,1-5H3.
What are the key properties of 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide?
2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide has a molecular weight of 592.65 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-methoxy-N-methyl-2-nitroanilino)-N,N-dimethylpropanamide is sourced from PubChem (CID 162113277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).