1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride

C26H30Cl4N2O3 — CID 70139999

IUPAC1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COc1ccccc1Nc1ccccc1)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H28Cl2N2O3.2ClH/c27-23-11-10-22(16-24(23)28)33-21-12-14-30(15-13-21)17-20(31)18-32-26-9-5-4-8-25(26)29-19-6-2-1-3-7-19;;/h1-11,16,20-21,29,31H,12-15,17-18H2;2*1H
InChIKeyWXIXYGXNEMUTLW-UHFFFAOYSA-N
MW560.35 g/mol
LogP6.86
Rot. Bonds9

About 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride

1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 70139999) has the molecular formula C26H30Cl4N2O3 and a molecular weight of 560.35 g/mol. Its IUPAC name is 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride
PubChem CID70139999
Molecular FormulaC26H30Cl4N2O3
Molecular Weight560.35 g/mol
Exact Mass558.10
IUPAC Name1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride
SMILESCl.Cl.OC(COc1ccccc1Nc1ccccc1)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H28Cl2N2O3.2ClH/c27-23-11-10-22(16-24(23)28)33-21-12-14-30(15-13-21)17-20(31)18-32-26-9-5-4-8-25(26)29-19-6-2-1-3-7-19;;/h1-11,16,20-21,29,31H,12-15,17-18H2;2*1H
InChIKeyWXIXYGXNEMUTLW-UHFFFAOYSA-N
XLogP6.86
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.35
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanamide
CID 10183468
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
CID 171923670
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
CID 10141592
1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041982
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041912
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 10135790
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
(E)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-phenylprop-2-en-1-amine
CID 141026984

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride (CID 70139999) is 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride is Cl.Cl.OC(COc1ccccc1Nc1ccccc1)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is WXIXYGXNEMUTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3.2ClH/c27-23-11-10-22(16-24(23)28)33-21-12-14-30(15-13-21)17-20(31)18-32-26-9-5-4-8-25(26)29-19-6-2-1-3-7-19;;/h1-11,16,20-21,29,31H,12-15,17-18H2;2*1H.
What are the key properties of 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride?
1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 560.35 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilinophenoxy)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 70139999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).