(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

C22H33N3O3 — CID 57070557

IUPAC(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)[C@H](ONC1=CCCCC1=Cc1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C22H33N3O3/c1-18(27)22(25-13-11-24(12-14-25)15-16-26)28-23-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-4,7-8,10,17-18,22-23,26-27H,5-6,9,11-16H2,1H3/t18-,22+/m1/s1
InChIKeyGQZBWRMJNVEDQK-GCJKJVERSA-N
MW387.52 g/mol
LogP1.98
Rot. Bonds8

About (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 57070557) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID57070557
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)[C@H](ONC1=CCCCC1=Cc1ccccc1)N1CCN(CCO)CC1
InChIInChI=1S/C22H33N3O3/c1-18(27)22(25-13-11-24(12-14-25)15-16-26)28-23-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-4,7-8,10,17-18,22-23,26-27H,5-6,9,11-16H2,1H3/t18-,22+/m1/s1
InChIKeyGQZBWRMJNVEDQK-GCJKJVERSA-N
XLogP1.98
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499
(2S)-1-[[6-[(2,6-dichlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 56985877
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 56997237
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
(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
(2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57104824
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 57115842
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-(butylamino)propan-2-ol
CID 57122598

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (CID 57070557) is (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is C[C@@H](O)[C@H](ONC1=CCCCC1=Cc1ccccc1)N1CCN(CCO)CC1.
What is the InChIKey of (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is GQZBWRMJNVEDQK-GCJKJVERSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-18(27)22(25-13-11-24(12-14-25)15-16-26)28-23-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-4,7-8,10,17-18,22-23,26-27H,5-6,9,11-16H2,1H3/t18-,22+/m1/s1.
What are the key properties of (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 387.52 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 57070557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).