1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone

C20H23BrN2O — CID 60614765

IUPAC1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H23BrN2O/c1-16-5-2-3-7-18(16)14-20(24)23-11-9-22(10-12-23)15-17-6-4-8-19(21)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKAINITGKQYSRPH-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone

1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 60614765) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID60614765
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H23BrN2O/c1-16-5-2-3-7-18(16)14-20(24)23-11-9-22(10-12-23)15-17-6-4-8-19(21)13-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKAINITGKQYSRPH-UHFFFAOYSA-N
XLogP3.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
2-(2-methylphenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 17145715
1-[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113075180
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 60505787
1-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 75439073
2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 110774438
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
2-(2-methylphenyl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone (CID 60614765) is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is KAINITGKQYSRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-16-5-2-3-7-18(16)14-20(24)23-11-9-22(10-12-23)15-17-6-4-8-19(21)13-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone?
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 387.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 60614765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).