1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

C20H27Cl2N3O2 — CID 88749076

IUPAC1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.ON=Cc1ccccc1CC(O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N3O2.2ClH/c24-20(14-17-6-4-5-7-18(17)15-21-25)16-22-10-12-23(13-11-22)19-8-2-1-3-9-19;;/h1-9,15,20,24-25H,10-14,16H2;2*1H
InChIKeyGXOVTHRILOHMKN-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.06
Rot. Bonds6

About 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 88749076) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID88749076
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.ON=Cc1ccccc1CC(O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N3O2.2ClH/c24-20(14-17-6-4-5-7-18(17)15-21-25)16-22-10-12-23(13-11-22)19-8-2-1-3-9-19;;/h1-9,15,20,24-25H,10-14,16H2;2*1H
InChIKeyGXOVTHRILOHMKN-UHFFFAOYSA-N
XLogP3.06
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxyiminomethyl)-5-methylphenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 88751685
1-[2-(nitrosomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 57309013
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
CID 18372384
(2R)-1-[4-[(2R)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 92573641
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 102601860
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
1-(1-ethynylcyclohexyl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16876951

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 88749076) is 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is Cl.Cl.ON=Cc1ccccc1CC(O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is GXOVTHRILOHMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.2ClH/c24-20(14-17-6-4-5-7-18(17)15-21-25)16-22-10-12-23(13-11-22)19-8-2-1-3-9-19;;/h1-9,15,20,24-25H,10-14,16H2;2*1H.
What are the key properties of 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 412.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxyiminomethyl)phenyl]-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 88749076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).