4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide

C18H20N2O3 — CID 135446561

IUPAC4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C18H20N2O3/c1-18(2,3)14-7-4-12(5-8-14)17(23)20-19-11-13-6-9-15(21)10-16(13)22/h4-11,21-22H,1-3H3,(H,20,23)/b19-11+
InChIKeyCJPQNMHGYVPOSP-YBFXNURJSA-N
MW312.37 g/mol
LogP3.16
Rot. Bonds3

About 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide

4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide (PubChem CID 135446561) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
PubChem CID135446561
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C18H20N2O3/c1-18(2,3)14-7-4-12(5-8-14)17(23)20-19-11-13-6-9-15(21)10-16(13)22/h4-11,21-22H,1-3H3,(H,20,23)/b19-11+
InChIKeyCJPQNMHGYVPOSP-YBFXNURJSA-N
XLogP3.16
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide (CID 135446561) is 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide is CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1.
What is the InChIKey of 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is CJPQNMHGYVPOSP-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2,3)14-7-4-12(5-8-14)17(23)20-19-11-13-6-9-15(21)10-16(13)22/h4-11,21-22H,1-3H3,(H,20,23)/b19-11+.
What are the key properties of 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide?
4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 312.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135446561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).