3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C17H20BrN3O4 — CID 135520067

IUPAC3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H20BrN3O4/c1-10-3-5-17(6-4-10)15(23)21(16(24)20-17)19-9-11-7-12(18)14(22)13(8-11)25-2/h7-10,22H,3-6H2,1-2H3,(H,20,24)/b19-9+
InChIKeyLMNIRPYQQKCQPE-DJKKODMXSA-N
MW410.27 g/mol
LogP3.00
Rot. Bonds3

About 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 135520067) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID135520067
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H20BrN3O4/c1-10-3-5-17(6-4-10)15(23)21(16(24)20-17)19-9-11-7-12(18)14(22)13(8-11)25-2/h7-10,22H,3-6H2,1-2H3,(H,20,24)/b19-9+
InChIKeyLMNIRPYQQKCQPE-DJKKODMXSA-N
XLogP3.00
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135501956
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135520034
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide
CID 135412099
3-[(3-Bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 5021585
3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 135678956
(5R)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 136142628
3-[(3-Bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2421512
3-[(2-Hydroxy-3-methoxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2423518
3-[(3-Bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2552650
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3,5-dihydroxy-1,2,4-triazin-6-yl)propanehydrazide
CID 135412102
N'-[(1E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylene]-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanohydrazide
CID 135532173
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
CID 1182826

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 135520067) is 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O.
What is the InChIKey of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is LMNIRPYQQKCQPE-DJKKODMXSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-10-3-5-17(6-4-10)15(23)21(16(24)20-17)19-9-11-7-12(18)14(22)13(8-11)25-2/h7-10,22H,3-6H2,1-2H3,(H,20,24)/b19-9+.
What are the key properties of 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 410.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 135520067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).