1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

C22H30ClN3O3 — CID 6602890

IUPAC1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCC1(C)Cc2cccc(OCC(O)CN3CCN(c4ccccn4)CC3)c2O1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-22(2)14-17-6-5-7-19(21(17)28-22)27-16-18(26)15-24-10-12-25(13-11-24)20-8-3-4-9-23-20;/h3-9,18,26H,10-16H2,1-2H3;1H
InChIKeyGDAXAQZYLSERAE-UHFFFAOYSA-N
MW419.95 g/mol
LogP2.78
Rot. Bonds6

About 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 6602890) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID6602890
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCC1(C)Cc2cccc(OCC(O)CN3CCN(c4ccccn4)CC3)c2O1.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-22(2)14-17-6-5-7-19(21(17)28-22)27-16-18(26)15-24-10-12-25(13-11-24)20-8-3-4-9-23-20;/h3-9,18,26H,10-16H2,1-2H3;1H
InChIKeyGDAXAQZYLSERAE-UHFFFAOYSA-N
XLogP2.78
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 6602890) is 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is CC1(C)Cc2cccc(OCC(O)CN3CCN(c4ccccn4)CC3)c2O1.Cl.
What is the InChIKey of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is GDAXAQZYLSERAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-22(2)14-17-6-5-7-19(21(17)28-22)27-16-18(26)15-24-10-12-25(13-11-24)20-8-3-4-9-23-20;/h3-9,18,26H,10-16H2,1-2H3;1H.
What are the key properties of 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).