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

C26H32ClN3O2 — CID 57281138

IUPAC(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-23-10-6-11-24(18-23)30-15-13-29(14-16-30)19-25(31)20-32-28-26-12-5-4-9-22(26)17-21-7-2-1-3-8-21/h1-3,6-8,10-12,17-18,25,28,31H,4-5,9,13-16,19-20H2/t25-/m0/s1
InChIKeyNCWRCBXQUSKDNP-VWLOTQADSA-N
MW454.01 g/mol
LogP4.50
Rot. Bonds8

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

(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 57281138) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID57281138
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-23-10-6-11-24(18-23)30-15-13-29(14-16-30)19-25(31)20-32-28-26-12-5-4-9-22(26)17-21-7-2-1-3-8-21/h1-3,6-8,10-12,17-18,25,28,31H,4-5,9,13-16,19-20H2/t25-/m0/s1
InChIKeyNCWRCBXQUSKDNP-VWLOTQADSA-N
XLogP4.50
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(6-benzylidenecyclohexen-1-yl)amino]oxypropan-2-ol
CID 57308154
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(1-phenylpropoxy)propan-2-ol;dihydrochloride
CID 45126159
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 10247408
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 42584575
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 41435362
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol (CID 57281138) is (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol is O[C@H](CONC1=CCCCC1=Cc1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is NCWRCBXQUSKDNP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c27-23-10-6-11-24(18-23)30-15-13-29(14-16-30)19-25(31)20-32-28-26-12-5-4-9-22(26)17-21-7-2-1-3-8-21/h1-3,6-8,10-12,17-18,25,28,31H,4-5,9,13-16,19-20H2/t25-/m0/s1.
What are the key properties of (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 454.01 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 57281138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).