N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide

C22H19BrN4O4 — CID 5437217

IUPACN-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCOCc1cc(C)nc(OCC(=O)N/N=C\c2ccc(-c3ccc(Br)cc3)o2)c1C#N
InChIInChI=1S/C22H19BrN4O4/c1-14-9-16(12-29-2)19(10-24)22(26-14)30-13-21(28)27-25-11-18-7-8-20(31-18)15-3-5-17(23)6-4-15/h3-9,11H,12-13H2,1-2H3,(H,27,28)/b25-11-
InChIKeyKMCDYUBTRRPHJV-GATIEOLUSA-N
MW483.32 g/mol
LogP3.96
Rot. Bonds8

About N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide

N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (PubChem CID 5437217) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
PubChem CID5437217
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC NameN-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCOCc1cc(C)nc(OCC(=O)N/N=C\c2ccc(-c3ccc(Br)cc3)o2)c1C#N
InChIInChI=1S/C22H19BrN4O4/c1-14-9-16(12-29-2)19(10-24)22(26-14)30-13-21(28)27-25-11-18-7-8-20(31-18)15-3-5-17(23)6-4-15/h3-9,11H,12-13H2,1-2H3,(H,27,28)/b25-11-
InChIKeyKMCDYUBTRRPHJV-GATIEOLUSA-N
XLogP3.96
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 92847226
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-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135685347
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-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 135549711
N-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
CID 126012228
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-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92847009
methyl 4-[5-[(E)-[[2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126011575
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 4153277

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The IUPAC name of N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (CID 5437217) is N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is COCc1cc(C)nc(OCC(=O)N/N=C\c2ccc(-c3ccc(Br)cc3)o2)c1C#N.
What is the InChIKey of N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The InChIKey is KMCDYUBTRRPHJV-GATIEOLUSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c1-14-9-16(12-29-2)19(10-24)22(26-14)30-13-21(28)27-25-11-18-7-8-20(31-18)15-3-5-17(23)6-4-15/h3-9,11H,12-13H2,1-2H3,(H,27,28)/b25-11-.
What are the key properties of N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide has a molecular weight of 483.32 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is sourced from PubChem (CID 5437217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).