N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide

C32H47N3O4 — CID 135576401

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CO/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H47N3O4/c1-29(2,3)22-13-20(14-23(27(22)37)30(4,5)6)17-33-35-26(36)19-39-34-18-21-15-24(31(7,8)9)28(38)25(16-21)32(10,11)12/h13-18,37-38H,19H2,1-12H3,(H,35,36)/b33-17+,34-18+
InChIKeyQWBTYMSAWYSVIV-WMFSDKRHSA-N
MW537.75 g/mol
LogP6.79
Rot. Bonds6

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide (PubChem CID 135576401) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide
PubChem CID135576401
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide
SMILESCC(C)(C)c1cc(/C=N/NC(=O)CO/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C32H47N3O4/c1-29(2,3)22-13-20(14-23(27(22)37)30(4,5)6)17-33-35-26(36)19-39-34-18-21-15-24(31(7,8)9)28(38)25(16-21)32(10,11)12/h13-18,37-38H,19H2,1-12H3,(H,35,36)/b33-17+,34-18+
InChIKeyQWBTYMSAWYSVIV-WMFSDKRHSA-N
XLogP6.79
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide (CID 135576401) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide is CC(C)(C)c1cc(/C=N/NC(=O)CO/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide?
The InChIKey is QWBTYMSAWYSVIV-WMFSDKRHSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-29(2,3)22-13-20(14-23(27(22)37)30(4,5)6)17-33-35-26(36)19-39-34-18-21-15-24(31(7,8)9)28(38)25(16-21)32(10,11)12/h13-18,37-38H,19H2,1-12H3,(H,35,36)/b33-17+,34-18+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide has a molecular weight of 537.75 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 135576401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).