1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride

C20H22ClN3O2 — CID 19045448

IUPAC1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride
SMILESCl.c1ccc2c(c1)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2
InChIInChI=1S/C20H21N3O2.ClH/c1-2-4-19-16(3-1)14-20(24-19)8-11-23(12-9-20)10-7-15-5-6-17-18(13-15)22-25-21-17;/h1-6,13H,7-12,14H2;1H
InChIKeyWDRHVGTZBIHUQT-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.66
Rot. Bonds3

About 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride

1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride (PubChem CID 19045448) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride.

Molecular Properties

Compound Name1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride
PubChem CID19045448
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride
SMILESCl.c1ccc2c(c1)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2
InChIInChI=1S/C20H21N3O2.ClH/c1-2-4-19-16(3-1)14-20(24-19)8-11-23(12-9-20)10-7-15-5-6-17-18(13-15)22-25-21-17;/h1-6,13H,7-12,14H2;1H
InChIKeyWDRHVGTZBIHUQT-UHFFFAOYSA-N
XLogP3.66
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride?
The IUPAC name of 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride (CID 19045448) is 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride.
What is the SMILES notation for 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride?
The canonical SMILES for 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride is Cl.c1ccc2c(c1)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2.
What is the InChIKey of 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride?
The InChIKey is WDRHVGTZBIHUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2.ClH/c1-2-4-19-16(3-1)14-20(24-19)8-11-23(12-9-20)10-7-15-5-6-17-18(13-15)22-25-21-17;/h1-6,13H,7-12,14H2;1H.
What are the key properties of 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride?
1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride has a molecular weight of 371.87 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride is sourced from PubChem (CID 19045448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).