N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide

C17H17N3O5 — CID 1255390

IUPACN-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide
SMILESCCOc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O5/c1-2-25-15-9-5-13(6-10-15)19-16(21)11-18-17(22)12-3-7-14(8-4-12)20(23)24/h3-10H,2,11H2,1H3,(H,18,22)(H,19,21)
InChIKeyPHOPPXFOFZAFSZ-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.36
Rot. Bonds7

About N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide

N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide (PubChem CID 1255390) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide
PubChem CID1255390
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide
SMILESCCOc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O5/c1-2-25-15-9-5-13(6-10-15)19-16(21)11-18-17(22)12-3-7-14(8-4-12)20(23)24/h3-10H,2,11H2,1H3,(H,18,22)(H,19,21)
InChIKeyPHOPPXFOFZAFSZ-UHFFFAOYSA-N
XLogP2.36
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide (CID 1255390) is N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide is CCOc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is PHOPPXFOFZAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-25-15-9-5-13(6-10-15)19-16(21)11-18-17(22)12-3-7-14(8-4-12)20(23)24/h3-10H,2,11H2,1H3,(H,18,22)(H,19,21).
What are the key properties of N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyanilino)-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 1255390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).