1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol

C22H25BrN3O2+ — CID 5070241

IUPAC1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESOC(COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H24BrN3O2/c23-19-6-4-18-14-21(7-5-17(18)13-19)28-16-20(27)15-25-9-11-26(12-10-25)22-3-1-2-8-24-22/h1-8,13-14,20,27H,9-12,15-16H2/p+1
InChIKeyPCIFWRAMGLSJHN-UHFFFAOYSA-O
MW443.37 g/mol
LogP2.14
Rot. Bonds6

About 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol

1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 5070241) has the molecular formula C22H25BrN3O2+ and a molecular weight of 443.37 g/mol. Its IUPAC name is 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID5070241
Molecular FormulaC22H25BrN3O2+
Molecular Weight443.37 g/mol
Exact Mass442.11
IUPAC Name1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESOC(COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H24BrN3O2/c23-19-6-4-18-14-21(7-5-17(18)13-19)28-16-20(27)15-25-9-11-26(12-10-25)22-3-1-2-8-24-22/h1-8,13-14,20,27H,9-12,15-16H2/p+1
InChIKeyPCIFWRAMGLSJHN-UHFFFAOYSA-O
XLogP2.14
TPSA50.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6972730
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 24836839
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
1-(6-bromonaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2949531
[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-4-ium-1-yl]-morpholin-4-ylmethanone
CID 7126450
2-[4-[3-(6-bromonaphthalen-2-yl)oxy-2-hydroxypropyl]piperazin-1-yl]phenol
CID 132522010
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 9498976
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol (CID 5070241) is 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol is OC(COc1ccc2cc(Br)ccc2c1)C[NH+]1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is PCIFWRAMGLSJHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24BrN3O2/c23-19-6-4-18-14-21(7-5-17(18)13-19)28-16-20(27)15-25-9-11-26(12-10-25)22-3-1-2-8-24-22/h1-8,13-14,20,27H,9-12,15-16H2/p+1.
What are the key properties of 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 443.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 5070241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).