tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate

C26H31N3O4 — CID 146525045

IUPACtert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
SMILESCc1cccc(C)c1Oc1ccc(N)cc1-c1cc(N(C)C(=O)OC(C)(C)C)c(=O)n(C)c1
InChIInChI=1S/C26H31N3O4/c1-16-9-8-10-17(2)23(16)32-22-12-11-19(27)14-20(22)18-13-21(24(30)28(6)15-18)29(7)25(31)33-26(3,4)5/h8-15H,27H2,1-7H3
InChIKeyQBXJGHCOIUEJJF-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.41
Rot. Bonds4

About tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate (PubChem CID 146525045) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
PubChem CID146525045
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
SMILESCc1cccc(C)c1Oc1ccc(N)cc1-c1cc(N(C)C(=O)OC(C)(C)C)c(=O)n(C)c1
InChIInChI=1S/C26H31N3O4/c1-16-9-8-10-17(2)23(16)32-22-12-11-19(27)14-20(22)18-13-21(24(30)28(6)15-18)29(7)25(31)33-26(3,4)5/h8-15H,27H2,1-7H3
InChIKeyQBXJGHCOIUEJJF-UHFFFAOYSA-N
XLogP5.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate (CID 146525045) is tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate is Cc1cccc(C)c1Oc1ccc(N)cc1-c1cc(N(C)C(=O)OC(C)(C)C)c(=O)n(C)c1.
What is the InChIKey of tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
The InChIKey is QBXJGHCOIUEJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16-9-8-10-17(2)23(16)32-22-12-11-19(27)14-20(22)18-13-21(24(30)28(6)15-18)29(7)25(31)33-26(3,4)5/h8-15H,27H2,1-7H3.
What are the key properties of tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate has a molecular weight of 449.55 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-amino-2-(2,6-dimethylphenoxy)phenyl]-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 146525045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).