2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C26H24BrN5O7 — CID 98119921

IUPAC2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)c1C#N
InChIInChI=1S/C26H24BrN5O7/c1-16-25(27)21(14-36-2)20(11-28)26(30-16)39-15-24(33)31-29-12-18-6-9-22(23(10-18)37-3)38-13-17-4-7-19(8-5-17)32(34)35/h4-10,12H,13-15H2,1-3H3,(H,31,33)/b29-12-
InChIKeyNMYKWGPFXZNFMY-ULPWCQAASA-N
MW598.41 g/mol
LogP4.20
Rot. Bonds12

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 98119921) has the molecular formula C26H24BrN5O7 and a molecular weight of 598.41 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID98119921
Molecular FormulaC26H24BrN5O7
Molecular Weight598.41 g/mol
Exact Mass597.09
IUPAC Name2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)c1C#N
InChIInChI=1S/C26H24BrN5O7/c1-16-25(27)21(14-36-2)20(11-28)26(30-16)39-15-24(33)31-29-12-18-6-9-22(23(10-18)37-3)38-13-17-4-7-19(8-5-17)32(34)35/h4-10,12H,13-15H2,1-3H3,(H,31,33)/b29-12-
InChIKeyNMYKWGPFXZNFMY-ULPWCQAASA-N
XLogP4.20
TPSA158.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126206489
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 124601780
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]acetamide
CID 126199740
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135446733
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544307
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135957311
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 94848291
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 124544308
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 71694519
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92847009
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 99663360

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 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) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)c1C#N.
What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is NMYKWGPFXZNFMY-ULPWCQAASA-N. The full InChI is InChI=1S/C26H24BrN5O7/c1-16-25(27)21(14-36-2)20(11-28)26(30-16)39-15-24(33)31-29-12-18-6-9-22(23(10-18)37-3)38-13-17-4-7-19(8-5-17)32(34)35/h4-10,12H,13-15H2,1-3H3,(H,31,33)/b29-12-.
What are the key properties of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 598.41 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 98119921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).