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

C19H19BrN4O5 — CID 136752796

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCOCc1cc(C)nc(OCC(=O)N/N=C\c2cc(Br)c(O)c(OC)c2)c1C#N
InChIInChI=1S/C19H19BrN4O5/c1-11-4-13(9-27-2)14(7-21)19(23-11)29-10-17(25)24-22-8-12-5-15(20)18(26)16(6-12)28-3/h4-6,8,26H,9-10H2,1-3H3,(H,24,25)/b22-8-
InChIKeySRNJOBKWAKMCMK-UYOCIXKTSA-N
MW463.29 g/mol
LogP2.41
Rot. Bonds8

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

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (PubChem CID 136752796) has the molecular formula C19H19BrN4O5 and a molecular weight of 463.29 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
PubChem CID136752796
Molecular FormulaC19H19BrN4O5
Molecular Weight463.29 g/mol
Exact Mass462.05
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCOCc1cc(C)nc(OCC(=O)N/N=C\c2cc(Br)c(O)c(OC)c2)c1C#N
InChIInChI=1S/C19H19BrN4O5/c1-11-4-13(9-27-2)14(7-21)19(23-11)29-10-17(25)24-22-8-12-5-15(20)18(26)16(6-12)28-3/h4-6,8,26H,9-10H2,1-3H3,(H,24,25)/b22-8-
InChIKeySRNJOBKWAKMCMK-UYOCIXKTSA-N
XLogP2.41
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 135549711
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]acetamide
CID 5440465
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137171995
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(4-methylphenyl)methylideneamino]acetamide
CID 1040222
2-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 4537517
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-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135957311
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92847009
2-[4-[(E)-[[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 126072276
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 5437217
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 126009612
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135685347

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (CID 136752796) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is COCc1cc(C)nc(OCC(=O)N/N=C\c2cc(Br)c(O)c(OC)c2)c1C#N.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The InChIKey is SRNJOBKWAKMCMK-UYOCIXKTSA-N. The full InChI is InChI=1S/C19H19BrN4O5/c1-11-4-13(9-27-2)14(7-21)19(23-11)29-10-17(25)24-22-8-12-5-15(20)18(26)16(6-12)28-3/h4-6,8,26H,9-10H2,1-3H3,(H,24,25)/b22-8-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide has a molecular weight of 463.29 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is sourced from PubChem (CID 136752796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).