N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide

C19H17BrN4O5 — CID 71694519

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C19H17BrN4O5/c1-11-18(20)14(8-26-2)13(6-21)19(23-11)27-9-17(25)24-22-7-12-3-4-15-16(5-12)29-10-28-15/h3-5,7H,8-10H2,1-2H3,(H,24,25)/b22-7+
InChIKeyVLSZBTVXCHPCFB-QPJQQBGISA-N
MW461.27 g/mol
LogP2.43
Rot. Bonds7

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (PubChem CID 71694519) has the molecular formula C19H17BrN4O5 and a molecular weight of 461.27 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
PubChem CID71694519
Molecular FormulaC19H17BrN4O5
Molecular Weight461.27 g/mol
Exact Mass460.04
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide
SMILESCOCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C19H17BrN4O5/c1-11-18(20)14(8-26-2)13(6-21)19(23-11)27-9-17(25)24-22-7-12-3-4-15-16(5-12)29-10-28-15/h3-5,7H,8-10H2,1-2H3,(H,24,25)/b22-7+
InChIKeyVLSZBTVXCHPCFB-QPJQQBGISA-N
XLogP2.43
TPSA115.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[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)-pyridin-4-ylmethylideneamino]acetamide
CID 94848291
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-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135615474
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-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 98119921
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 124544308
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-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]acetamide
CID 135615771
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
2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 126015207
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide (CID 71694519) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
The InChIKey is VLSZBTVXCHPCFB-QPJQQBGISA-N. The full InChI is InChI=1S/C19H17BrN4O5/c1-11-18(20)14(8-26-2)13(6-21)19(23-11)27-9-17(25)24-22-7-12-3-4-15-16(5-12)29-10-28-15/h3-5,7H,8-10H2,1-2H3,(H,24,25)/b22-7+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide has a molecular weight of 461.27 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]acetamide is sourced from PubChem (CID 71694519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).