4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide

C18H19N3O4 — CID 8713414

IUPAC4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C18H19N3O4/c22-17(19-12-10-14-4-2-1-3-5-14)11-13-20-18(23)15-6-8-16(9-7-15)21(24)25/h1-9H,10-13H2,(H,19,22)(H,20,23)
InChIKeyTXXASHZSDWHFTD-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.07
Rot. Bonds8

About 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide

4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide (PubChem CID 8713414) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide
PubChem CID8713414
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1
InChIInChI=1S/C18H19N3O4/c22-17(19-12-10-14-4-2-1-3-5-14)11-13-20-18(23)15-6-8-16(9-7-15)21(24)25/h1-9H,10-13H2,(H,19,22)(H,20,23)
InChIKeyTXXASHZSDWHFTD-UHFFFAOYSA-N
XLogP2.07
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide?
The IUPAC name of 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide (CID 8713414) is 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1.
What is the InChIKey of 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide?
The InChIKey is TXXASHZSDWHFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(19-12-10-14-4-2-1-3-5-14)11-13-20-18(23)15-6-8-16(9-7-15)21(24)25/h1-9H,10-13H2,(H,19,22)(H,20,23).
What are the key properties of 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide?
4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide has a molecular weight of 341.37 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-oxo-3-(2-phenylethylamino)propyl]benzamide is sourced from PubChem (CID 8713414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).