2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C21H20BrN3O2 — CID 1300877

IUPAC2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H20BrN3O2/c22-21-17-6-2-1-5-16(17)8-9-18(21)27-15-20(26)25-13-11-24(12-14-25)19-7-3-4-10-23-19/h1-10H,11-15H2
InChIKeyVLDNJGOSXGJURU-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.72
Rot. Bonds4

About 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 1300877) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID1300877
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H20BrN3O2/c22-21-17-6-2-1-5-16(17)8-9-18(21)27-15-20(26)25-13-11-24(12-14-25)19-7-3-4-10-23-19/h1-10H,11-15H2
InChIKeyVLDNJGOSXGJURU-UHFFFAOYSA-N
XLogP3.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 1010742
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
CID 27012435
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
2-(1-bromonaphthalen-2-yl)oxy-1-(3-methylpiperidin-1-yl)ethanone
CID 42990322
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
N-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperidin-4-yl]benzamide
CID 37025023
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-2-(piperidin-1-ylmethyl)pyran-4-one
CID 71703323
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 1300877) is 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(COc1ccc2ccccc2c1Br)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is VLDNJGOSXGJURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c22-21-17-6-2-1-5-16(17)8-9-18(21)27-15-20(26)25-13-11-24(12-14-25)19-7-3-4-10-23-19/h1-10H,11-15H2.
What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 426.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1300877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).