N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine

C36H34N4O2 — CID 53481951

IUPACN-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
SMILESC(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1
InChIInChI=1S/C36H34N4O2/c1-3-11-31(12-4-1)35(39-23-33-15-7-9-21-37-33)27-41-25-29-17-19-30(20-18-29)26-42-28-36(32-13-5-2-6-14-32)40-24-34-16-8-10-22-38-34/h1-24,35-36H,25-28H2/b39-23+,40-24+/t35-,36-/m0/s1
InChIKeyVYTAWGQHEJEAPB-LWQNEKEISA-N
MW554.69 g/mol
LogP7.23
Rot. Bonds14

About N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine

N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine (PubChem CID 53481951) has the molecular formula C36H34N4O2 and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine.

Molecular Properties

Compound NameN-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
PubChem CID53481951
Molecular FormulaC36H34N4O2
Molecular Weight554.69 g/mol
Exact Mass554.27
IUPAC NameN-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
SMILESC(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1
InChIInChI=1S/C36H34N4O2/c1-3-11-31(12-4-1)35(39-23-33-15-7-9-21-37-33)27-41-25-29-17-19-30(20-18-29)26-42-28-36(32-13-5-2-6-14-32)40-24-34-16-8-10-22-38-34/h1-24,35-36H,25-28H2/b39-23+,40-24+/t35-,36-/m0/s1
InChIKeyVYTAWGQHEJEAPB-LWQNEKEISA-N
XLogP7.23
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine?
The IUPAC name of N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine (CID 53481951) is N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine.
What is the SMILES notation for N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine?
The canonical SMILES for N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine is C(=N/[C@@H](COCc1ccc(COC[C@H](/N=C/c2ccccn2)c2ccccc2)cc1)c1ccccc1)\c1ccccn1.
What is the InChIKey of N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine?
The InChIKey is VYTAWGQHEJEAPB-LWQNEKEISA-N. The full InChI is InChI=1S/C36H34N4O2/c1-3-11-31(12-4-1)35(39-23-33-15-7-9-21-37-33)27-41-25-29-17-19-30(20-18-29)26-42-28-36(32-13-5-2-6-14-32)40-24-34-16-8-10-22-38-34/h1-24,35-36H,25-28H2/b39-23+,40-24+/t35-,36-/m0/s1.
What are the key properties of N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine?
N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine has a molecular weight of 554.69 g/mol, XLogP of 7.23, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 53481951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).