N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide

C22H33BrN4O3 — CID 135684113

IUPACN-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide
SMILESCCCCCCC(=O)NN=Cc1cc(Br)cc(/C=N/NC(=O)CCCCCC)c1O
InChIInChI=1S/C22H33BrN4O3/c1-3-5-7-9-11-20(28)26-24-15-17-13-19(23)14-18(22(17)30)16-25-27-21(29)12-10-8-6-4-2/h13-16,30H,3-12H2,1-2H3,(H,26,28)(H,27,29)/b24-15+,25-16?
InChIKeyLVZHQHRAVKGAML-ANZABGTBSA-N
MW481.44 g/mol
LogP5.00
Rot. Bonds14

About N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide

N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide (PubChem CID 135684113) has the molecular formula C22H33BrN4O3 and a molecular weight of 481.44 g/mol. Its IUPAC name is N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide.

Molecular Properties

Compound NameN-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide
PubChem CID135684113
Molecular FormulaC22H33BrN4O3
Molecular Weight481.44 g/mol
Exact Mass480.17
IUPAC NameN-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide
SMILESCCCCCCC(=O)NN=Cc1cc(Br)cc(/C=N/NC(=O)CCCCCC)c1O
InChIInChI=1S/C22H33BrN4O3/c1-3-5-7-9-11-20(28)26-24-15-17-13-19(23)14-18(22(17)30)16-25-27-21(29)12-10-8-6-4-2/h13-16,30H,3-12H2,1-2H3,(H,26,28)(H,27,29)/b24-15+,25-16?
InChIKeyLVZHQHRAVKGAML-ANZABGTBSA-N
XLogP5.00
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985
N-[[5-ethoxy-2-hydroxy-3-[(tridecanoylhydrazinylidene)methyl]phenyl]methylideneamino]tridecanamide
CID 4208648
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pentanamide
CID 136712213
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
N-[(2-hydroxyphenyl)methylideneamino]undecanamide
CID 5053269
N-[(2-hydroxyphenyl)methylideneamino]octanamide
CID 3393777
N-[(2-hydroxy-5-nitrosophenyl)methylideneamino]hexanamide
CID 175194656
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]octadecanamide
CID 124632237
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide?
The IUPAC name of N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide (CID 135684113) is N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide.
What is the SMILES notation for N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide?
The canonical SMILES for N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide is CCCCCCC(=O)NN=Cc1cc(Br)cc(/C=N/NC(=O)CCCCCC)c1O.
What is the InChIKey of N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide?
The InChIKey is LVZHQHRAVKGAML-ANZABGTBSA-N. The full InChI is InChI=1S/C22H33BrN4O3/c1-3-5-7-9-11-20(28)26-24-15-17-13-19(23)14-18(22(17)30)16-25-27-21(29)12-10-8-6-4-2/h13-16,30H,3-12H2,1-2H3,(H,26,28)(H,27,29)/b24-15+,25-16?.
What are the key properties of N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide?
N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide has a molecular weight of 481.44 g/mol, XLogP of 5.00, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide is sourced from PubChem (CID 135684113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).