tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate

C26H38N2O4 — CID 18461460

IUPACtert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1N
InChIInChI=1S/C26H38N2O4/c1-24(2,3)18-13-17(14-19(22(18)29)25(4,5)6)31-16-11-12-20(27)21(15-16)28(10)23(30)32-26(7,8)9/h11-15,29H,27H2,1-10H3
InChIKeyRGXJDIVNRAQUKN-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.73
Rot. Bonds3

About tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate

tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate (PubChem CID 18461460) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate
PubChem CID18461460
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Nametert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1N
InChIInChI=1S/C26H38N2O4/c1-24(2,3)18-13-17(14-19(22(18)29)25(4,5)6)31-16-11-12-20(27)21(15-16)28(10)23(30)32-26(7,8)9/h11-15,29H,27H2,1-10H3
InChIKeyRGXJDIVNRAQUKN-UHFFFAOYSA-N
XLogP6.73
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate (CID 18461460) is tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1N.
What is the InChIKey of tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate?
The InChIKey is RGXJDIVNRAQUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-24(2,3)18-13-17(14-19(22(18)29)25(4,5)6)31-16-11-12-20(27)21(15-16)28(10)23(30)32-26(7,8)9/h11-15,29H,27H2,1-10H3.
What are the key properties of tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate?
tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate has a molecular weight of 442.60 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate is sourced from PubChem (CID 18461460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).