3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

C17H20BrN3O4 — CID 2421512

IUPAC3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCOc1cc(C=NN2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H20BrN3O4/c1-2-25-13-9-11(8-12(18)14(13)22)10-19-21-15(23)17(20-16(21)24)6-4-3-5-7-17/h8-10,22H,2-7H2,1H3,(H,20,24)
InChIKeyMWRJJIZBRICWQS-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.14
Rot. Bonds4

About 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2421512) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2421512
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCOc1cc(C=NN2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H20BrN3O4/c1-2-25-13-9-11(8-12(18)14(13)22)10-19-21-15(23)17(20-16(21)24)6-4-3-5-7-17/h8-10,22H,2-7H2,1H3,(H,20,24)
InChIKeyMWRJJIZBRICWQS-UHFFFAOYSA-N
XLogP3.14
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2421512) is 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is CCOc1cc(C=NN2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is MWRJJIZBRICWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-2-25-13-9-11(8-12(18)14(13)22)10-19-21-15(23)17(20-16(21)24)6-4-3-5-7-17/h8-10,22H,2-7H2,1H3,(H,20,24).
What are the key properties of 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 410.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2421512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).