N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

C25H25N3O7 — CID 126329395

IUPACN-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O7/c1-4-34-24-13-18(7-11-22(24)35-16-17-5-9-20(10-6-17)28(30)31)15-26-27-25(29)19-8-12-21(32-2)23(14-19)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)/b26-15+
InChIKeyZZXOFAPVKYOFFG-CVKSISIWSA-N
MW479.49 g/mol
LogP4.35
Rot. Bonds11

About N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126329395) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
PubChem CID126329395
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC NameN-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O7/c1-4-34-24-13-18(7-11-22(24)35-16-17-5-9-20(10-6-17)28(30)31)15-26-27-25(29)19-8-12-21(32-2)23(14-19)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)/b26-15+
InChIKeyZZXOFAPVKYOFFG-CVKSISIWSA-N
XLogP4.35
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126329395) is N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
The InChIKey is ZZXOFAPVKYOFFG-CVKSISIWSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-4-34-24-13-18(7-11-22(24)35-16-17-5-9-20(10-6-17)28(30)31)15-26-27-25(29)19-8-12-21(32-2)23(14-19)33-3/h5-15H,4,16H2,1-3H3,(H,27,29)/b26-15+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 479.49 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126329395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).