[2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate

C21H29N3O2 — CID 54077614

IUPAC[2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2ccc(C)nn2)cc1C(C)(C)C
InChIInChI=1S/C21H29N3O2/c1-13-9-10-18(24-23-13)22-15-11-16(20(3,4)5)19(26-14(2)25)17(12-15)21(6,7)8/h9-12H,1-8H3,(H,22,24)
InChIKeyMKVBGVQUVKGIJE-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.05
Rot. Bonds3

About [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate

[2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate (PubChem CID 54077614) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate
PubChem CID54077614
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2ccc(C)nn2)cc1C(C)(C)C
InChIInChI=1S/C21H29N3O2/c1-13-9-10-18(24-23-13)22-15-11-16(20(3,4)5)19(26-14(2)25)17(12-15)21(6,7)8/h9-12H,1-8H3,(H,22,24)
InChIKeyMKVBGVQUVKGIJE-UHFFFAOYSA-N
XLogP5.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate (CID 54077614) is [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(Nc2ccc(C)nn2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate?
The InChIKey is MKVBGVQUVKGIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-13-9-10-18(24-23-13)22-15-11-16(20(3,4)5)19(26-14(2)25)17(12-15)21(6,7)8/h9-12H,1-8H3,(H,22,24).
What are the key properties of [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate?
[2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate has a molecular weight of 355.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[(6-methylpyridazin-3-yl)amino]phenyl] acetate is sourced from PubChem (CID 54077614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).