4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide

C13H20N4O3 — CID 47446312

IUPAC4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
SMILESCCN(C)CCNc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-16(3)8-7-15-11-6-5-10(13(18)14-2)9-12(11)17(19)20/h5-6,9,15H,4,7-8H2,1-3H3,(H,14,18)
InChIKeyTWIJVOKGJMIUBP-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.32
Rot. Bonds7

About 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide

4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide (PubChem CID 47446312) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
PubChem CID47446312
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
SMILESCCN(C)CCNc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-16(3)8-7-15-11-6-5-10(13(18)14-2)9-12(11)17(19)20/h5-6,9,15H,4,7-8H2,1-3H3,(H,14,18)
InChIKeyTWIJVOKGJMIUBP-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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

N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide (CID 47446312) is 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide is CCN(C)CCNc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide?
The InChIKey is TWIJVOKGJMIUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-16(3)8-7-15-11-6-5-10(13(18)14-2)9-12(11)17(19)20/h5-6,9,15H,4,7-8H2,1-3H3,(H,14,18).
What are the key properties of 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide?
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide has a molecular weight of 280.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 47446312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).