3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide

C18H19N3O5 — CID 9253545

IUPAC3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
SMILESCC(C)NC(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O5/c1-12(2)19-17(22)11-26-16-8-6-14(7-9-16)20-18(23)13-4-3-5-15(10-13)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyDDWAZLFVYZFOAO-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.75
Rot. Bonds7

About 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide

3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide (PubChem CID 9253545) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
PubChem CID9253545
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
SMILESCC(C)NC(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O5/c1-12(2)19-17(22)11-26-16-8-6-14(7-9-16)20-18(23)13-4-3-5-15(10-13)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyDDWAZLFVYZFOAO-UHFFFAOYSA-N
XLogP2.75
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.75
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

N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253554
N-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253549
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
4-tert-butyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9252674
4-[2-(4-nitroanilino)-2-oxoethoxy]-N-(4-nitrophenyl)benzamide
CID 10646566
1-N-(4-ethoxyphenyl)-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050601
N-butan-2-yl-3-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 17198813

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide (CID 9253545) is 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide is CC(C)NC(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide?
The InChIKey is DDWAZLFVYZFOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12(2)19-17(22)11-26-16-8-6-14(7-9-16)20-18(23)13-4-3-5-15(10-13)21(24)25/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide?
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide has a molecular weight of 357.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide is sourced from PubChem (CID 9253545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).