1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride

C25H28Cl2N2O2 — CID 16807134

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H27ClN2O2.ClH/c26-22-7-4-8-23(17-22)28-15-13-27(14-16-28)18-24(29)19-30-25-11-9-21(10-12-25)20-5-2-1-3-6-20;/h1-12,17,24,29H,13-16,18-19H2;1H
InChIKeyNOXWYOXHXORGOS-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.99
Rot. Bonds7

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride (PubChem CID 16807134) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
PubChem CID16807134
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H27ClN2O2.ClH/c26-22-7-4-8-23(17-22)28-15-13-27(14-16-28)18-24(29)19-30-25-11-9-21(10-12-25)20-5-2-1-3-6-20;/h1-12,17,24,29H,13-16,18-19H2;1H
InChIKeyNOXWYOXHXORGOS-UHFFFAOYSA-N
XLogP4.99
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 30930129
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 1325567
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434
4-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]benzamide
CID 86969635
1-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 54427992
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride (CID 16807134) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride is Cl.OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is NOXWYOXHXORGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2.ClH/c26-22-7-4-8-23(17-22)28-15-13-27(14-16-28)18-24(29)19-30-25-11-9-21(10-12-25)20-5-2-1-3-6-20;/h1-12,17,24,29H,13-16,18-19H2;1H.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 459.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 16807134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).