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

C20H21N3O6 — CID 17361743

IUPAC2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C20H21N3O6/c24-19(13-29-15-6-3-5-14(11-15)23(26)27)22-18-9-2-1-8-17(18)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)
InChIKeyBTZDGACKZPWEQA-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.52
Rot. Bonds8

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

2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 17361743) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID17361743
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C20H21N3O6/c24-19(13-29-15-6-3-5-14(11-15)23(26)27)22-18-9-2-1-8-17(18)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)
InChIKeyBTZDGACKZPWEQA-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-naphthalen-2-yloxyacetyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41320310
2-(3-nitrophenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 46411615
N-(oxolan-2-ylmethyl)-2-[[2-(2,4,5-trimethylphenoxy)acetyl]amino]benzamide
CID 17361745
2-[(2-naphthalen-1-yloxyacetyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17361740
2-[3-(3-fluorophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43059773
2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
CID 877684
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628
2-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 9319672
N-[[(2R)-oxolan-2-yl]methyl]-2-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 42427228
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenoxybutanoylamino)benzamide
CID 41145376
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46420350
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 17361743) is 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is BTZDGACKZPWEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-19(13-29-15-6-3-5-14(11-15)23(26)27)22-18-9-2-1-8-17(18)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 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
2-[[2-(3-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 2-[[2-(3-nitrophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 17361743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).