N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide

C22H19N3O5 — CID 7981684

IUPACN-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
SMILESO=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5/c26-21(24-17-9-6-10-18(13-17)25(28)29)15-30-20-12-5-4-11-19(20)22(27)23-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,27)(H,24,26)
InChIKeyDGXXEHPECVJCGI-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.54
Rot. Bonds8

About N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide

N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide (PubChem CID 7981684) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
PubChem CID7981684
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
SMILESO=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O5/c26-21(24-17-9-6-10-18(13-17)25(28)29)15-30-20-12-5-4-11-19(20)22(27)23-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,27)(H,24,26)
InChIKeyDGXXEHPECVJCGI-UHFFFAOYSA-N
XLogP3.54
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.54
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

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CID 4800998
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N-(3-nitrophenyl)-2-(2-phenylphenoxy)acetamide
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2-ethoxy-N-[4-(3-nitroanilino)-4-oxobutyl]benzamide
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2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethoxy]-N-benzylbenzamide
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2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)acetamide
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N-benzyl-2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]benzamide
CID 8651047
N-benzyl-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethoxy]benzamide
CID 34092044
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
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CID 7965634
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CID 55865426

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?
The IUPAC name of N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide (CID 7981684) is N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide is O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?
The InChIKey is DGXXEHPECVJCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c26-21(24-17-9-6-10-18(13-17)25(28)29)15-30-20-12-5-4-11-19(20)22(27)23-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,27)(H,24,26).
What are the key properties of N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide?
N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide has a molecular weight of 405.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 7981684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).