1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone

C20H23BrN2O2 — CID 1126128

IUPAC1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(Br)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O2/c1-25-19-8-7-18(21)14-17(19)15-22-9-11-23(12-10-22)20(24)13-16-5-3-2-4-6-16/h2-8,14H,9-13,15H2,1H3
InChIKeyRHSQCIZCVWKRHS-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone

1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 1126128) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
PubChem CID1126128
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESCOc1ccc(Br)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O2/c1-25-19-8-7-18(21)14-17(19)15-22-9-11-23(12-10-22)20(24)13-16-5-3-2-4-6-16/h2-8,14H,9-13,15H2,1H3
InChIKeyRHSQCIZCVWKRHS-UHFFFAOYSA-N
XLogP3.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone (CID 1126128) is 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone is COc1ccc(Br)cc1CN1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is RHSQCIZCVWKRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-25-19-8-7-18(21)14-17(19)15-22-9-11-23(12-10-22)20(24)13-16-5-3-2-4-6-16/h2-8,14H,9-13,15H2,1H3.
What are the key properties of 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 403.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 1126128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).