2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine

C27H31N3 — CID 126613675

IUPAC2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C/Cc1cccc(C/C=N/c2ccccc2)n1
InChIInChI=1S/C27H31N3/c1-20(2)25-14-9-15-26(21(3)4)27(25)29-19-17-24-13-8-12-23(30-24)16-18-28-22-10-6-5-7-11-22/h5-15,18-21H,16-17H2,1-4H3/b28-18+,29-19+
InChIKeyPXURNDDWTXKGES-UOSOPFLXSA-N
MW397.57 g/mol
LogP7.22
Rot. Bonds8

About 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine

2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine (PubChem CID 126613675) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine.

Molecular Properties

Compound Name2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine
PubChem CID126613675
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC Name2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C/Cc1cccc(C/C=N/c2ccccc2)n1
InChIInChI=1S/C27H31N3/c1-20(2)25-14-9-15-26(21(3)4)27(25)29-19-17-24-13-8-12-23(30-24)16-18-28-22-10-6-5-7-11-22/h5-15,18-21H,16-17H2,1-4H3/b28-18+,29-19+
InChIKeyPXURNDDWTXKGES-UOSOPFLXSA-N
XLogP7.22
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine?
The IUPAC name of 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine (CID 126613675) is 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine.
What is the SMILES notation for 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine?
The canonical SMILES for 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine is CC(C)c1cccc(C(C)C)c1/N=C/Cc1cccc(C/C=N/c2ccccc2)n1.
What is the InChIKey of 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine?
The InChIKey is PXURNDDWTXKGES-UOSOPFLXSA-N. The full InChI is InChI=1S/C27H31N3/c1-20(2)25-14-9-15-26(21(3)4)27(25)29-19-17-24-13-8-12-23(30-24)16-18-28-22-10-6-5-7-11-22/h5-15,18-21H,16-17H2,1-4H3/b28-18+,29-19+.
What are the key properties of 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine?
2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine has a molecular weight of 397.57 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine is sourced from PubChem (CID 126613675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).