N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide

C17H17N3O5 — CID 110506616

IUPACN-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1OC
InChIInChI=1S/C17H17N3O5/c1-3-25-16-13(5-4-6-15(16)24-2)11-18-19-17(21)12-7-9-14(10-8-12)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)/b18-11+
InChIKeyKLZJTNYZPUWFKH-WOJGMQOQSA-N
MW343.34 g/mol
LogP2.77
Rot. Bonds7

About N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide

N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 110506616) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID110506616
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCOc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1OC
InChIInChI=1S/C17H17N3O5/c1-3-25-16-13(5-4-6-15(16)24-2)11-18-19-17(21)12-7-9-14(10-8-12)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)/b18-11+
InChIKeyKLZJTNYZPUWFKH-WOJGMQOQSA-N
XLogP2.77
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126082904
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 126095162
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509480
N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506678
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522825
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126054390
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 110506839

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 110506616) is N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide is CCOc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1OC.
What is the InChIKey of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is KLZJTNYZPUWFKH-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-3-25-16-13(5-4-6-15(16)24-2)11-18-19-17(21)12-7-9-14(10-8-12)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)/b18-11+.
What are the key properties of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 110506616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).