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

C17H19N3O4 — CID 35864190

IUPAC4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-24-10-9-18-17(21)14-7-8-15(16(11-14)20(22)23)19-12-13-5-3-2-4-6-13/h2-8,11,19H,9-10,12H2,1H3,(H,18,21)
InChIKeyMVKRJHZCERIJPO-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.58
Rot. Bonds8

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

4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 35864190) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID35864190
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCNC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-24-10-9-18-17(21)14-7-8-15(16(11-14)20(22)23)19-12-13-5-3-2-4-6-13/h2-8,11,19H,9-10,12H2,1H3,(H,18,21)
InChIKeyMVKRJHZCERIJPO-UHFFFAOYSA-N
XLogP2.58
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
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'}

Analyze 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150303
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266
4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 120946957
4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 27053390
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
4-(2-methoxyethylamino)-3-nitro-N-(2-phenylphenyl)benzamide
CID 27826692

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide (CID 35864190) is 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide is COCCNC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is MVKRJHZCERIJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-10-9-18-17(21)14-7-8-15(16(11-14)20(22)23)19-12-13-5-3-2-4-6-13/h2-8,11,19H,9-10,12H2,1H3,(H,18,21).
What are the key properties of 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide?
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 35864190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).