N-(3-acetamidopropyl)-3-nitrobenzamide

C12H15N3O4 — CID 38449857

IUPACN-(3-acetamidopropyl)-3-nitrobenzamide
SMILESCC(=O)NCCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-9(16)13-6-3-7-14-12(17)10-4-2-5-11(8-10)15(18)19/h2,4-5,8H,3,6-7H2,1H3,(H,13,16)(H,14,17)
InChIKeyFLKWGQCLKFQJQS-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.85
Rot. Bonds6

About N-(3-acetamidopropyl)-3-nitrobenzamide

N-(3-acetamidopropyl)-3-nitrobenzamide (PubChem CID 38449857) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-3-nitrobenzamide
PubChem CID38449857
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC NameN-(3-acetamidopropyl)-3-nitrobenzamide
SMILESCC(=O)NCCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-9(16)13-6-3-7-14-12(17)10-4-2-5-11(8-10)15(18)19/h2,4-5,8H,3,6-7H2,1H3,(H,13,16)(H,14,17)
InChIKeyFLKWGQCLKFQJQS-UHFFFAOYSA-N
XLogP0.85
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.85
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-(3-acetamidopropyl)-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

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 121062107
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 123712463

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-3-nitrobenzamide?
The IUPAC name of N-(3-acetamidopropyl)-3-nitrobenzamide (CID 38449857) is N-(3-acetamidopropyl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-acetamidopropyl)-3-nitrobenzamide?
The canonical SMILES for N-(3-acetamidopropyl)-3-nitrobenzamide is CC(=O)NCCCNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-acetamidopropyl)-3-nitrobenzamide?
The InChIKey is FLKWGQCLKFQJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-9(16)13-6-3-7-14-12(17)10-4-2-5-11(8-10)15(18)19/h2,4-5,8H,3,6-7H2,1H3,(H,13,16)(H,14,17).
What are the key properties of N-(3-acetamidopropyl)-3-nitrobenzamide?
N-(3-acetamidopropyl)-3-nitrobenzamide has a molecular weight of 265.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-3-nitrobenzamide is sourced from PubChem (CID 38449857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).