1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride

C21H27Cl3N2O2-2 — CID 21237584

IUPAC1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
SMILESOC(COCc1ccc(Cl)cc1)CN1CCN(Cc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)16-26-17-21(25)15-24-12-10-23(11-13-24)14-18-4-2-1-3-5-18;;/h1-9,21,25H,10-17H2;2*1H/p-2
InChIKeyDKAHLZYBFJEXGH-UHFFFAOYSA-L
MW445.82 g/mol
LogP-2.96
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride

1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride (PubChem CID 21237584) has the molecular formula C21H27Cl3N2O2-2 and a molecular weight of 445.82 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
PubChem CID21237584
Molecular FormulaC21H27Cl3N2O2-2
Molecular Weight445.82 g/mol
Exact Mass444.11
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
SMILESOC(COCc1ccc(Cl)cc1)CN1CCN(Cc2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)16-26-17-21(25)15-24-12-10-23(11-13-24)14-18-4-2-1-3-5-18;;/h1-9,21,25H,10-17H2;2*1H/p-2
InChIKeyDKAHLZYBFJEXGH-UHFFFAOYSA-L
XLogP-2.96
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
(2R)-1-[(4-chlorophenyl)methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1227221
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol dichloride
CID 21236661
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
(2R)-1-[(4-chlorophenyl)methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 878733
(2R)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 95309346
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[(4-chlorophenyl)methoxy]-3-[4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]propan-2-ol
CID 4880735

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride (CID 21237584) is 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride is OC(COCc1ccc(Cl)cc1)CN1CCN(Cc2ccccc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride?
The InChIKey is DKAHLZYBFJEXGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)16-26-17-21(25)15-24-12-10-23(11-13-24)14-18-4-2-1-3-5-18;;/h1-9,21,25H,10-17H2;2*1H/p-2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride?
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride has a molecular weight of 445.82 g/mol, XLogP of -2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride is sourced from PubChem (CID 21237584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).