N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide

C22H19N5O6 — CID 126071863

IUPACN-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O6/c1-32-20-10-15(12-24-26-22(29)16-4-3-9-23-13-16)7-8-19(20)33-14-21(28)25-17-5-2-6-18(11-17)27(30)31/h2-13H,14H2,1H3,(H,25,28)(H,26,29)/b24-12+
InChIKeySQAARBHTYJKWBZ-WYMPLXKRSA-N
MW449.42 g/mol
LogP2.78
Rot. Bonds9

About N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 126071863) has the molecular formula C22H19N5O6 and a molecular weight of 449.42 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID126071863
Molecular FormulaC22H19N5O6
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC NameN-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O6/c1-32-20-10-15(12-24-26-22(29)16-4-3-9-23-13-16)7-8-19(20)33-14-21(28)25-17-5-2-6-18(11-17)27(30)31/h2-13H,14H2,1H3,(H,25,28)(H,26,29)/b24-12+
InChIKeySQAARBHTYJKWBZ-WYMPLXKRSA-N
XLogP2.78
TPSA145.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
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)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1276215
N-[(E)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 6905897
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
N-[[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 4265248
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126259090
N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126261536
N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5442927
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
4-bromo-N-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126012619

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide (CID 126071863) is N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide is COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is SQAARBHTYJKWBZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H19N5O6/c1-32-20-10-15(12-24-26-22(29)16-4-3-9-23-13-16)7-8-19(20)33-14-21(28)25-17-5-2-6-18(11-17)27(30)31/h2-13H,14H2,1H3,(H,25,28)(H,26,29)/b24-12+.
What are the key properties of N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 449.42 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 126071863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).