N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide

C20H19N5O6 — CID 127244219

IUPACN-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1nonc1C
InChIInChI=1S/C20H19N5O6/c1-3-29-19-10-14(4-9-18(19)30-12-17-13(2)23-31-24-17)11-21-22-20(26)15-5-7-16(8-6-15)25(27)28/h4-11H,3,12H2,1-2H3,(H,22,26)/b21-11+
InChIKeyWGQFYNMGBSKMRZ-SRZZPIQSSA-N
MW425.40 g/mol
LogP3.03
Rot. Bonds9

About N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 127244219) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID127244219
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC NameN-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1nonc1C
InChIInChI=1S/C20H19N5O6/c1-3-29-19-10-14(4-9-18(19)30-12-17-13(2)23-31-24-17)11-21-22-20(26)15-5-7-16(8-6-15)25(27)28/h4-11H,3,12H2,1-2H3,(H,22,26)/b21-11+
InChIKeyWGQFYNMGBSKMRZ-SRZZPIQSSA-N
XLogP3.03
TPSA141.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126321368
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126326150

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 127244219) is N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide is CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1nonc1C.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is WGQFYNMGBSKMRZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-3-29-19-10-14(4-9-18(19)30-12-17-13(2)23-31-24-17)11-21-22-20(26)15-5-7-16(8-6-15)25(27)28/h4-11H,3,12H2,1-2H3,(H,22,26)/b21-11+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 425.40 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 127244219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).