N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide

C22H20N4O5 — CID 139070788

IUPACN-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O5/c1-2-30-21-13-17(14-24-25-22(27)18-9-11-23-12-10-18)5-8-20(21)31-15-16-3-6-19(7-4-16)26(28)29/h3-14H,2,15H2,1H3,(H,25,27)/b24-14+
InChIKeyRWXPVTRALGJUQI-ZVHZXABRSA-N
MW420.43 g/mol
LogP3.73
Rot. Bonds9

About N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 139070788) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID139070788
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N4O5/c1-2-30-21-13-17(14-24-25-22(27)18-9-11-23-12-10-18)5-8-20(21)31-15-16-3-6-19(7-4-16)26(28)29/h3-14H,2,15H2,1H3,(H,25,27)/b24-14+
InChIKeyRWXPVTRALGJUQI-ZVHZXABRSA-N
XLogP3.73
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-3,4-dimethoxybenzamide
CID 126329395
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332800
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-[(E)-[3-ethoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 127244219
N-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 3663554
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126321368
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126326150
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide (CID 139070788) is N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is RWXPVTRALGJUQI-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-2-30-21-13-17(14-24-25-22(27)18-9-11-23-12-10-18)5-8-20(21)31-15-16-3-6-19(7-4-16)26(28)29/h3-14H,2,15H2,1H3,(H,25,27)/b24-14+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 139070788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).