N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide

C20H17N3O4 — CID 5340838

IUPACN-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O4/c1-2-27-19-12-9-14-5-3-4-6-17(14)18(19)13-21-22-20(24)15-7-10-16(11-8-15)23(25)26/h3-13H,2H2,1H3,(H,22,24)/b21-13-
InChIKeyLREYPRVDKRRIPU-BKUYFWCQSA-N
MW363.37 g/mol
LogP3.91
Rot. Bonds6

About N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide

N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide (PubChem CID 5340838) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide
PubChem CID5340838
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC NameN-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O4/c1-2-27-19-12-9-14-5-3-4-6-17(14)18(19)13-21-22-20(24)15-7-10-16(11-8-15)23(25)26/h3-13H,2H2,1H3,(H,22,24)/b21-13-
InChIKeyLREYPRVDKRRIPU-BKUYFWCQSA-N
XLogP3.91
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide (CID 5340838) is N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide is CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide?
The InChIKey is LREYPRVDKRRIPU-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-2-27-19-12-9-14-5-3-4-6-17(14)18(19)13-21-22-20(24)15-7-10-16(11-8-15)23(25)26/h3-13H,2H2,1H3,(H,22,24)/b21-13-.
What are the key properties of N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide?
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide has a molecular weight of 363.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 5340838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).