1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone

C18H20BrN3O2 — CID 35376587

IUPAC1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-14-4-2-3-5-16(14)24-13-18(23)22-10-8-21(9-11-22)17-7-6-15(19)12-20-17/h2-7,12H,8-11,13H2,1H3
InChIKeyHBCZMPYOEFMQMV-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone

1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 35376587) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID35376587
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-14-4-2-3-5-16(14)24-13-18(23)22-10-8-21(9-11-22)17-7-6-15(19)12-20-17/h2-7,12H,8-11,13H2,1H3
InChIKeyHBCZMPYOEFMQMV-UHFFFAOYSA-N
XLogP2.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenoxy)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122335212
2-(2-methylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741413
1-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 16883364
2-(2-methylphenoxy)-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122338976
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 46454717
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339470
6-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 94985371
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 35376587) is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is HBCZMPYOEFMQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-14-4-2-3-5-16(14)24-13-18(23)22-10-8-21(9-11-22)17-7-6-15(19)12-20-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 390.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 35376587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).