4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide

C12H17N3O4 — CID 27659209

IUPAC4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-14(2)10-5-4-9(8-11(10)15(17)18)12(16)13-6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,13,16)
InChIKeyZPYUPTITZQAAJR-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.04
Rot. Bonds6

About 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide

4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 27659209) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID27659209
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-14(2)10-5-4-9(8-11(10)15(17)18)12(16)13-6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,13,16)
InChIKeyZPYUPTITZQAAJR-UHFFFAOYSA-N
XLogP1.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 42747549
3-amino-4-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 61090890
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
4-(dimethylamino)-3-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 25349409
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide (CID 27659209) is 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide is COCCNC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is ZPYUPTITZQAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(2)10-5-4-9(8-11(10)15(17)18)12(16)13-6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H,13,16).
What are the key properties of 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 27659209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).