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

C24H23N3O6 — CID 55342835

IUPACN-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O6/c1-3-32-19-11-13-20(14-12-19)33-22-10-5-4-9-21(22)26-23(28)16(2)25-24(29)17-7-6-8-18(15-17)27(30)31/h4-16H,3H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyIBPZKXGSALHIJP-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.54
Rot. Bonds9

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

N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 55342835) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID55342835
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O6/c1-3-32-19-11-13-20(14-12-19)33-22-10-5-4-9-21(22)26-23(28)16(2)25-24(29)17-7-6-8-18(15-17)27(30)31/h4-16H,3H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyIBPZKXGSALHIJP-UHFFFAOYSA-N
XLogP4.54
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.54
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'}

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Related Compounds

N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385
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
2-chloro-N-[2-(4-ethoxyphenoxy)phenyl]-4-nitrobenzamide
CID 8873797
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
N-[2-(3-diethoxyphosphorylphenoxy)phenyl]-3-nitrobenzamide
CID 86589710
N-[1-[4-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]benzamide
CID 24636992
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 55342835) is N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide is CCOc1ccc(Oc2ccccc2NC(=O)C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is IBPZKXGSALHIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-3-32-19-11-13-20(14-12-19)33-22-10-5-4-9-21(22)26-23(28)16(2)25-24(29)17-7-6-8-18(15-17)27(30)31/h4-16H,3H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 449.46 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55342835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).