N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide

C12H15N3O4 — CID 30595645

IUPACN-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-8-3-4-10(7-11(8)15(18)19)12(17)14-6-5-13-9(2)16/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyUHVHWKXDLSRBSV-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.77
Rot. Bonds5

About N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide

N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide (PubChem CID 30595645) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
PubChem CID30595645
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC NameN-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-8-3-4-10(7-11(8)15(18)19)12(17)14-6-5-13-9(2)16/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyUHVHWKXDLSRBSV-UHFFFAOYSA-N
XLogP0.77
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-acetamidoethyl)-4-methyl-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-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 51256415

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide (CID 30595645) is N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide is CC(=O)NCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide?
The InChIKey is UHVHWKXDLSRBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8-3-4-10(7-11(8)15(18)19)12(17)14-6-5-13-9(2)16/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide?
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 30595645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).