[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate

C17H19N3O2 — CID 4574737

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C(N)c2ccncc2)cc1
InChIInChI=1S/C17H19N3O2/c1-17(2,3)14-6-4-13(5-7-14)16(21)22-20-15(18)12-8-10-19-11-9-12/h4-11H,1-3H3,(H2,18,20)
InChIKeyJEWPDHDEDXFRHE-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.86
Rot. Bonds3

About [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate

[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate (PubChem CID 4574737) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
PubChem CID4574737
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C(N)c2ccncc2)cc1
InChIInChI=1S/C17H19N3O2/c1-17(2,3)14-6-4-13(5-7-14)16(21)22-20-15(18)12-8-10-19-11-9-12/h4-11H,1-3H3,(H2,18,20)
InChIKeyJEWPDHDEDXFRHE-UHFFFAOYSA-N
XLogP2.86
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate (CID 4574737) is [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON=C(N)c2ccncc2)cc1.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate?
The InChIKey is JEWPDHDEDXFRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-17(2,3)14-6-4-13(5-7-14)16(21)22-20-15(18)12-8-10-19-11-9-12/h4-11H,1-3H3,(H2,18,20).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate?
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate has a molecular weight of 297.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate is sourced from PubChem (CID 4574737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).