N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide

C23H21N3O6 — CID 18077087

IUPACN-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O6/c1-31-21-13-17(26(29)30)11-12-19(21)25-22(27)15-32-20-10-6-5-9-18(20)23(28)24-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,24,28)(H,25,27)
InChIKeyNMOUSDMEEOJBJB-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.55
Rot. Bonds9

About N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide

N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide (PubChem CID 18077087) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide
PubChem CID18077087
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC NameN-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O6/c1-31-21-13-17(26(29)30)11-12-19(21)25-22(27)15-32-20-10-6-5-9-18(20)23(28)24-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,24,28)(H,25,27)
InChIKeyNMOUSDMEEOJBJB-UHFFFAOYSA-N
XLogP3.55
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.55
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

N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
CID 7981684
N-benzyl-2-[2-(2-ethoxyanilino)-2-oxoethoxy]benzamide
CID 7981661
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54782109
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
2-(2-anilino-2-oxoethoxy)-N-benzylbenzamide
CID 4800998
N-benzyl-2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]benzamide
CID 8651047
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
N-benzyl-3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzamide
CID 9114511
2-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962
N-benzyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]benzamide
CID 2301794

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide?
The IUPAC name of N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide (CID 18077087) is N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide.
What is the SMILES notation for N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide?
The canonical SMILES for N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide is COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide?
The InChIKey is NMOUSDMEEOJBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-31-21-13-17(26(29)30)11-12-19(21)25-22(27)15-32-20-10-6-5-9-18(20)23(28)24-14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide?
N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide has a molecular weight of 435.44 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 18077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).