3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C20H21N3O6 — CID 17202329

IUPAC3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C20H21N3O6/c24-19(13-29-18-9-2-1-8-17(18)23(26)27)22-15-6-3-5-14(11-15)20(25)21-12-16-7-4-10-28-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,21,25)(H,22,24)
InChIKeyIFLKWMBXZBZREV-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.52
Rot. Bonds8

About 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17202329) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17202329
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C20H21N3O6/c24-19(13-29-18-9-2-1-8-17(18)23(26)27)22-15-6-3-5-14(11-15)20(25)21-12-16-7-4-10-28-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,21,25)(H,22,24)
InChIKeyIFLKWMBXZBZREV-UHFFFAOYSA-N
XLogP2.52
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.52
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

2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202307
N-(oxolan-2-ylmethyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 17202238
3-[[2-(2-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54817562
3-[[2-(methylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54820604
methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
CID 17202291
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
3-[[2-[3-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836834
N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-2-propoxybenzamide
CID 17202343
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 17202329) is 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is IFLKWMBXZBZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-19(13-29-18-9-2-1-8-17(18)23(26)27)22-15-6-3-5-14(11-15)20(25)21-12-16-7-4-10-28-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,21,25)(H,22,24).
What are the key properties of 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 399.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17202329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).