1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

C22H26ClN3O2 — CID 6603262

IUPAC1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COc1cccc2ccccc12)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N3O2.ClH/c26-19(17-27-21-9-5-7-18-6-1-2-8-20(18)21)16-24-12-14-25(15-13-24)22-10-3-4-11-23-22;/h1-11,19,26H,12-17H2;1H
InChIKeyOOEBBDCPPBRULK-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.22
Rot. Bonds6

About 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 6603262) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID6603262
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCl.OC(COc1cccc2ccccc12)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H25N3O2.ClH/c26-19(17-27-21-9-5-7-18-6-1-2-8-20(18)21)16-24-12-14-25(15-13-24)22-10-3-4-11-23-22;/h1-11,19,26H,12-17H2;1H
InChIKeyOOEBBDCPPBRULK-UHFFFAOYSA-N
XLogP3.22
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 6603262) is 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is Cl.OC(COc1cccc2ccccc12)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is OOEBBDCPPBRULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.ClH/c26-19(17-27-21-9-5-7-18-6-1-2-8-20(18)21)16-24-12-14-25(15-13-24)22-10-3-4-11-23-22;/h1-11,19,26H,12-17H2;1H.
What are the key properties of 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 6603262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).