1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

C20H28N2O2S — CID 4584135

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCc1cccc(N2CCN(CC(O)COCc3cccs3)CC2)c1C
InChIInChI=1S/C20H28N2O2S/c1-16-5-3-7-20(17(16)2)22-10-8-21(9-11-22)13-18(23)14-24-15-19-6-4-12-25-19/h3-7,12,18,23H,8-11,13-15H2,1-2H3
InChIKeyKHNCPWUJSRUVHU-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.06
Rot. Bonds7

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 4584135) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID4584135
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCc1cccc(N2CCN(CC(O)COCc3cccs3)CC2)c1C
InChIInChI=1S/C20H28N2O2S/c1-16-5-3-7-20(17(16)2)22-10-8-21(9-11-22)13-18(23)14-24-15-19-6-4-12-25-19/h3-7,12,18,23H,8-11,13-15H2,1-2H3
InChIKeyKHNCPWUJSRUVHU-UHFFFAOYSA-N
XLogP3.06
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 4584135) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is Cc1cccc(N2CCN(CC(O)COCc3cccs3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is KHNCPWUJSRUVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-16-5-3-7-20(17(16)2)22-10-8-21(9-11-22)13-18(23)14-24-15-19-6-4-12-25-19/h3-7,12,18,23H,8-11,13-15H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 360.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 4584135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).