N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide

C23H21N3O5 — CID 55342944

IUPACN-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1ccc(Oc2ccccc2NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O5/c1-15-10-12-19(13-11-15)31-21-9-4-3-8-20(21)25-22(27)16(2)24-23(28)17-6-5-7-18(14-17)26(29)30/h3-14,16H,1-2H3,(H,24,28)(H,25,27)
InChIKeyCHGAMUCYPKBJFK-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.45
Rot. Bonds7

About N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 55342944) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID55342944
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCc1ccc(Oc2ccccc2NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H21N3O5/c1-15-10-12-19(13-11-15)31-21-9-4-3-8-20(21)25-22(27)16(2)24-23(28)17-6-5-7-18(14-17)26(29)30/h3-14,16H,1-2H3,(H,24,28)(H,25,27)
InChIKeyCHGAMUCYPKBJFK-UHFFFAOYSA-N
XLogP4.45
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-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

N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342835
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 99994913
N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 132650571
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 55342944) is N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide is Cc1ccc(Oc2ccccc2NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is CHGAMUCYPKBJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-15-10-12-19(13-11-15)31-21-9-4-3-8-20(21)25-22(27)16(2)24-23(28)17-6-5-7-18(14-17)26(29)30/h3-14,16H,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 419.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55342944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).