1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

C22H29N3O2 — CID 170048089

IUPAC1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC(O)Cc1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C22H29N3O2/c1-16(26)13-18-3-6-22(23-15-18)25-10-8-24(9-11-25)17(2)20-5-4-19-7-12-27-21(19)14-20/h3-6,14-17,26H,7-13H2,1-2H3
InChIKeyLSBPEQDGYSUODG-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.82
Rot. Bonds5

About 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (PubChem CID 170048089) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
PubChem CID170048089
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC(O)Cc1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C22H29N3O2/c1-16(26)13-18-3-6-22(23-15-18)25-10-8-24(9-11-25)17(2)20-5-4-19-7-12-27-21(19)14-20/h3-6,14-17,26H,7-13H2,1-2H3
InChIKeyLSBPEQDGYSUODG-UHFFFAOYSA-N
XLogP2.82
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (CID 170048089) is 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is CC(O)Cc1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is LSBPEQDGYSUODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16(26)13-18-3-6-22(23-15-18)25-10-8-24(9-11-25)17(2)20-5-4-19-7-12-27-21(19)14-20/h3-6,14-17,26H,7-13H2,1-2H3.
What are the key properties of 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 367.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 170048089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).