tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate

C18H20N2O4 — CID 135647543

IUPACtert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-19-16(12-4-8-14(21)9-5-12)13-6-10-15(22)11-7-13/h4-11,21-22H,1-3H3,(H,20,23)
InChIKeyWLFDRLRTPBXDJK-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate

tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate (PubChem CID 135647543) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate
PubChem CID135647543
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-19-16(12-4-8-14(21)9-5-12)13-6-10-15(22)11-7-13/h4-11,21-22H,1-3H3,(H,20,23)
InChIKeyWLFDRLRTPBXDJK-UHFFFAOYSA-N
XLogP3.37
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate (CID 135647543) is tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)NN=C(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate?
The InChIKey is WLFDRLRTPBXDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2,3)24-17(23)20-19-16(12-4-8-14(21)9-5-12)13-6-10-15(22)11-7-13/h4-11,21-22H,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate?
tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate has a molecular weight of 328.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[bis(4-hydroxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135647543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).