1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone

C18H26N2O4 — CID 56803155

IUPAC1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCCOCC(O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1
InChIInChI=1S/C18H26N2O4/c1-2-23-13-17(21)10-19-5-7-20(8-6-19)18(22)14-3-4-15-11-24-12-16(15)9-14/h3-4,9,17,21H,2,5-8,10-13H2,1H3
InChIKeyXTIBYKATQJHXKT-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.87
Rot. Bonds6

About 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone

1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone (PubChem CID 56803155) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone
PubChem CID56803155
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCCOCC(O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1
InChIInChI=1S/C18H26N2O4/c1-2-23-13-17(21)10-19-5-7-20(8-6-19)18(22)14-3-4-15-11-24-12-16(15)9-14/h3-4,9,17,21H,2,5-8,10-13H2,1H3
InChIKeyXTIBYKATQJHXKT-UHFFFAOYSA-N
XLogP0.87
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone (CID 56803155) is 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone is CCOCC(O)CN1CCN(C(=O)c2ccc3c(c2)COC3)CC1.
What is the InChIKey of 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone?
The InChIKey is XTIBYKATQJHXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-2-23-13-17(21)10-19-5-7-20(8-6-19)18(22)14-3-4-15-11-24-12-16(15)9-14/h3-4,9,17,21H,2,5-8,10-13H2,1H3.
What are the key properties of 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone?
1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone has a molecular weight of 334.42 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-2-benzofuran-5-yl-[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56803155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).