4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol

C21H28N2O2 — CID 14422848

IUPAC4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol
SMILESCc1ccc(N2CCN(CCC(O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-18-7-9-19(10-8-18)23-15-13-22(14-16-23)12-11-20(24)17-25-21-5-3-2-4-6-21/h2-10,20,24H,11-17H2,1H3
InChIKeyUIVJPCGVNVAOSP-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.95
Rot. Bonds7

About 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol

4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol (PubChem CID 14422848) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol
PubChem CID14422848
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol
SMILESCc1ccc(N2CCN(CCC(O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-18-7-9-19(10-8-18)23-15-13-22(14-16-23)12-11-20(24)17-25-21-5-3-2-4-6-21/h2-10,20,24H,11-17H2,1H3
InChIKeyUIVJPCGVNVAOSP-UHFFFAOYSA-N
XLogP2.95
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol?
The IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol (CID 14422848) is 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol.
What is the SMILES notation for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol?
The canonical SMILES for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol is Cc1ccc(N2CCN(CCC(O)COc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol?
The InChIKey is UIVJPCGVNVAOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-18-7-9-19(10-8-18)23-15-13-22(14-16-23)12-11-20(24)17-25-21-5-3-2-4-6-21/h2-10,20,24H,11-17H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol?
4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)piperazin-1-yl]-1-phenoxybutan-2-ol is sourced from PubChem (CID 14422848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).