(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol

C28H36N2O2 — CID 56997237

IUPAC(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol
SMILESO[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O2/c31-27(21-30-17-15-25(16-18-30)19-23-9-3-1-4-10-23)22-32-29-28-14-8-7-13-26(28)20-24-11-5-2-6-12-24/h1-6,9-12,14,20,25,27,29,31H,7-8,13,15-19,21-22H2/t27-/m0/s1
InChIKeyXWCLTLFXJZBJJD-MHZLTWQESA-N
MW432.61 g/mol
LogP4.97
Rot. Bonds9

About (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol

(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol (PubChem CID 56997237) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol
PubChem CID56997237
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol
SMILESO[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H36N2O2/c31-27(21-30-17-15-25(16-18-30)19-23-9-3-1-4-10-23)22-32-29-28-14-8-7-13-26(28)20-24-11-5-2-6-12-24/h1-6,9-12,14,20,25,27,29,31H,7-8,13,15-19,21-22H2/t27-/m0/s1
InChIKeyXWCLTLFXJZBJJD-MHZLTWQESA-N
XLogP4.97
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
CID 76318455
(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
CID 76329324
(2R)-1-(benzhydrylideneamino)oxy-3-piperidin-1-ylpropan-2-ol
CID 177417774
1-Aminooxy-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
CID 13273134
3-(4-Benzhydrylidenepiperidin-1-yl)propane-1,2-diol
CID 23173193
1-[(6-Benzylidenecyclohexen-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57008120
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57048025
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 57064517
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-morpholin-4-ylpropan-2-ol
CID 57066574
(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 57070557
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57089043
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 57103808

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol (CID 56997237) is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol is O[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol?
The InChIKey is XWCLTLFXJZBJJD-MHZLTWQESA-N. The full InChI is InChI=1S/C28H36N2O2/c31-27(21-30-17-15-25(16-18-30)19-23-9-3-1-4-10-23)22-32-29-28-14-8-7-13-26(28)20-24-11-5-2-6-12-24/h1-6,9-12,14,20,25,27,29,31H,7-8,13,15-19,21-22H2/t27-/m0/s1.
What are the key properties of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol?
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol has a molecular weight of 432.61 g/mol, XLogP of 4.97, 9 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-benzylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 56997237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).