1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

C22H37Cl2N3O3 — CID 119881221

IUPAC1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(CC(O)COc2ccccc2)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C22H35N3O3.2ClH/c1-18(19-6-5-9-23-15-19)14-22(27)25-12-10-24(11-13-25)16-20(26)17-28-21-7-3-2-4-8-21;;/h2-4,7-8,18-20,23,26H,5-6,9-17H2,1H3;2*1H
InChIKeyFGBUMMDZQDCQAG-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.44
Rot. Bonds8

About 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride

1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (PubChem CID 119881221) has the molecular formula C22H37Cl2N3O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
PubChem CID119881221
Molecular FormulaC22H37Cl2N3O3
Molecular Weight462.46 g/mol
Exact Mass461.22
IUPAC Name1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
SMILESCC(CC(=O)N1CCN(CC(O)COc2ccccc2)CC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C22H35N3O3.2ClH/c1-18(19-6-5-9-23-15-19)14-22(27)25-12-10-24(11-13-25)16-20(26)17-28-21-7-3-2-4-8-21;;/h2-4,7-8,18-20,23,26H,5-6,9-17H2,1H3;2*1H
InChIKeyFGBUMMDZQDCQAG-UHFFFAOYSA-N
XLogP2.44
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838146
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119855915
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119832584
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119671894
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119754539
1-[4-(2-methylpropanoyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119686669
1-[4-(2-methoxyethyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119838543
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride (CID 119881221) is 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is CC(CC(=O)N1CCN(CC(O)COc2ccccc2)CC1)C1CCCNC1.Cl.Cl.
What is the InChIKey of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
The InChIKey is FGBUMMDZQDCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3.2ClH/c1-18(19-6-5-9-23-15-19)14-22(27)25-12-10-24(11-13-25)16-20(26)17-28-21-7-3-2-4-8-21;;/h2-4,7-8,18-20,23,26H,5-6,9-17H2,1H3;2*1H.
What are the key properties of 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride?
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride has a molecular weight of 462.46 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119881221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).