2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

C27H26N6O8 — CID 126072276

IUPAC2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
SMILESCOCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(OC)c2)c1C#N
InChIInChI=1S/C27H26N6O8/c1-17-9-19(14-38-2)22(12-28)27(30-17)41-16-26(35)32-29-13-18-7-8-23(24(10-18)39-3)40-15-25(34)31-20-5-4-6-21(11-20)33(36)37/h4-11,13H,14-16H2,1-3H3,(H,31,34)(H,32,35)/b29-13+
InChIKeyVDNPKWRQNSPFQN-VFLNYLIXSA-N
MW562.54 g/mol
LogP2.87
Rot. Bonds13

About 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide

2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 126072276) has the molecular formula C27H26N6O8 and a molecular weight of 562.54 g/mol. Its IUPAC name is 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
PubChem CID126072276
Molecular FormulaC27H26N6O8
Molecular Weight562.54 g/mol
Exact Mass562.18
IUPAC Name2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
SMILESCOCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(OC)c2)c1C#N
InChIInChI=1S/C27H26N6O8/c1-17-9-19(14-38-2)22(12-28)27(30-17)41-16-26(35)32-29-13-18-7-8-23(24(10-18)39-3)40-15-25(34)31-20-5-4-6-21(11-20)33(36)37/h4-11,13H,14-16H2,1-3H3,(H,31,34)(H,32,35)/b29-13+
InChIKeyVDNPKWRQNSPFQN-VFLNYLIXSA-N
XLogP2.87
TPSA187.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide with MolForge

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Related Compounds

2-[4-[(Z)-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126015230
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92847009
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 126023619
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(4-methylphenyl)methylideneamino]acetamide
CID 1040222
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 98119921
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 136752796
N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 126071863
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]acetamide
CID 5440465
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 135549711
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 124544304
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide (CID 126072276) is 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(OC)c2)c1C#N.
What is the InChIKey of 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?
The InChIKey is VDNPKWRQNSPFQN-VFLNYLIXSA-N. The full InChI is InChI=1S/C27H26N6O8/c1-17-9-19(14-38-2)22(12-28)27(30-17)41-16-26(35)32-29-13-18-7-8-23(24(10-18)39-3)40-15-25(34)31-20-5-4-6-21(11-20)33(36)37/h4-11,13H,14-16H2,1-3H3,(H,31,34)(H,32,35)/b29-13+.
What are the key properties of 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide?
2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 562.54 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126072276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).