1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one

C18H28N2O3 — CID 95348965

IUPAC1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCC[C@@H](O)CN1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C18H28N2O3/c1-2-16(21)15-19-10-12-20(13-11-19)18(22)9-6-14-23-17-7-4-3-5-8-17/h3-5,7-8,16,21H,2,6,9-15H2,1H3/t16-/m1/s1
InChIKeyGNCOGSWOHBBJLE-MRXNPFEDSA-N
MW320.43 g/mol
LogP1.76
Rot. Bonds8

About 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 95348965) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID95348965
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCC[C@@H](O)CN1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C18H28N2O3/c1-2-16(21)15-19-10-12-20(13-11-19)18(22)9-6-14-23-17-7-4-3-5-8-17/h3-5,7-8,16,21H,2,6,9-15H2,1H3/t16-/m1/s1
InChIKeyGNCOGSWOHBBJLE-MRXNPFEDSA-N
XLogP1.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
4-(4-fluorophenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348392
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one (CID 95348965) is 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one is CC[C@@H](O)CN1CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is GNCOGSWOHBBJLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-2-16(21)15-19-10-12-20(13-11-19)18(22)9-6-14-23-17-7-4-3-5-8-17/h3-5,7-8,16,21H,2,6,9-15H2,1H3/t16-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 320.43 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 95348965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).