(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol

C27H32N2O2 — CID 57103808

About (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol

(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol (PubChem CID 57103808) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
• PubChem CID: 57103808
• Molecular Formula: C27H32N2O2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.25
• IUPAC Name: (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
• SMILES: O[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CC=C(c2ccccc2)CC1
• InChI: InChI=1S/C27H32N2O2/c30-26(20-29-17-15-24(16-18-29)23-11-5-2-6-12-23)21-31-28-27-14-8-7-13-25(27)19-22-9-3-1-4-10-22/h1-6,9-12,14-15,19,26,28,30H,7-8,13,16-18,20-21H2/t26-/m0/s1
• InChIKey: QSCTZFNRNIDKBS-SANMLTNESA-N
• XLogP: 4.81
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol (CID 57103808) is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol is O[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CC=C(c2ccccc2)CC1.

What is the InChIKey of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?

The InChIKey is QSCTZFNRNIDKBS-SANMLTNESA-N. The full InChI is InChI=1S/C27H32N2O2/c30-26(20-29-17-15-24(16-18-29)23-11-5-2-6-12-23)21-31-28-27-14-8-7-13-25(27)19-22-9-3-1-4-10-22/h1-6,9-12,14-15,19,26,28,30H,7-8,13,16-18,20-21H2/t26-/m0/s1.

What are the key properties of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol?

(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol has a molecular weight of 416.57 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol is sourced from PubChem (CID 57103808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).