3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide

C22H19N3O5 — CID 9138986

IUPAC3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5/c1-15(23-22(27)16-6-5-7-18(14-16)25(28)29)21(26)24-17-10-12-20(13-11-17)30-19-8-3-2-4-9-19/h2-15H,1H3,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyZNAXGAACFNPWRW-HNNXBMFYSA-N
MW405.41 g/mol
LogP4.14
Rot. Bonds7

About 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide

3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide (PubChem CID 9138986) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
PubChem CID9138986
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5/c1-15(23-22(27)16-6-5-7-18(14-16)25(28)29)21(26)24-17-10-12-20(13-11-17)30-19-8-3-2-4-9-19/h2-15H,1H3,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyZNAXGAACFNPWRW-HNNXBMFYSA-N
XLogP4.14
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.14
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'}

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Related Compounds

methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
N-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 24639209
2-methyl-3-[4-[2-[(3-nitrobenzoyl)amino]propanoylamino]phenyl]propanoic acid
CID 120540860
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
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
3-nitro-N-[1-oxo-1-(3-propan-2-ylanilino)propan-2-yl]benzamide
CID 51151547
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[1-[2-(4-ethoxyphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342835
3-methyl-N-[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl]benzamide
CID 9040600
N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide (CID 9138986) is 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide?
The InChIKey is ZNAXGAACFNPWRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-15(23-22(27)16-6-5-7-18(14-16)25(28)29)21(26)24-17-10-12-20(13-11-17)30-19-8-3-2-4-9-19/h2-15H,1H3,(H,23,27)(H,24,26)/t15-/m0/s1.
What are the key properties of 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide?
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide has a molecular weight of 405.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide is sourced from PubChem (CID 9138986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).