3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide

C22H18N4O6 — CID 4935085

IUPAC3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H18N4O6/c1-14(15-7-3-2-4-8-15)23-22(28)19-9-5-6-10-20(19)24-21(27)16-11-17(25(29)30)13-18(12-16)26(31)32/h2-14H,1H3,(H,23,28)(H,24,27)
InChIKeyGSFREVVTHQEUHA-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.25
Rot. Bonds7

About 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide

3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide (PubChem CID 4935085) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
PubChem CID4935085
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H18N4O6/c1-14(15-7-3-2-4-8-15)23-22(28)19-9-5-6-10-20(19)24-21(27)16-11-17(25(29)30)13-18(12-16)26(31)32/h2-14H,1H3,(H,23,28)(H,24,27)
InChIKeyGSFREVVTHQEUHA-UHFFFAOYSA-N
XLogP4.25
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide 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

2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
2-[(3-iodobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 98112407
N-[2-(ethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 4949361
2-[(4-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 2943396
2-[(3-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 54790772
2-[(3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 2968335
3-nitro-4-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanylbenzamide
CID 42996357
3-bromo-4-methyl-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935158
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
2-[(2-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 4935078
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
2-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248479

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide (CID 4935085) is 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide is CC(NC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
The InChIKey is GSFREVVTHQEUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-14(15-7-3-2-4-8-15)23-22(28)19-9-5-6-10-20(19)24-21(27)16-11-17(25(29)30)13-18(12-16)26(31)32/h2-14H,1H3,(H,23,28)(H,24,27).
What are the key properties of 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide?
3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide has a molecular weight of 434.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 4935085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).