tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate

C17H19N3O2 — CID 53394985

IUPACtert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)
InChIKeyPIYYEQIVVRRORO-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate

tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate (PubChem CID 53394985) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate
PubChem CID53394985
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Nametert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)NN=Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)
InChIKeyPIYYEQIVVRRORO-UHFFFAOYSA-N
XLogP3.61
TPSA63.58 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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate (CID 53394985) is tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)NN=Cc1ccc(-c2ccccn2)cc1.
What is the InChIKey of tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate?
The InChIKey is PIYYEQIVVRRORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate?
tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate has a molecular weight of 297.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-pyridin-2-ylphenyl)methylideneamino]carbamate is sourced from PubChem (CID 53394985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).