1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one

C20H23BrN2O — CID 113077319

IUPAC1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)CCc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H23BrN2O/c1-16-7-9-18(15-19(16)21)22-11-13-23(14-12-22)20(24)10-8-17-5-3-2-4-6-17/h2-7,9,15H,8,10-14H2,1H3
InChIKeyMTAZIAFVAOWQOO-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.04
Rot. Bonds4

About 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one

1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 113077319) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID113077319
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(N2CCN(C(=O)CCc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H23BrN2O/c1-16-7-9-18(15-19(16)21)22-11-13-23(14-12-22)20(24)10-8-17-5-3-2-4-6-17/h2-7,9,15H,8,10-14H2,1H3
InChIKeyMTAZIAFVAOWQOO-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
CID 82124959
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
1-[4-(2-bromophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113079354
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113078845
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(3-phenylpropylamino)propan-1-one
CID 109029267
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
3-(3-chloro-4-methylphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 38601321
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-[4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110366529

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 113077319) is 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one is Cc1ccc(N2CCN(C(=O)CCc3ccccc3)CC2)cc1Br.
What is the InChIKey of 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is MTAZIAFVAOWQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-16-7-9-18(15-19(16)21)22-11-13-23(14-12-22)20(24)10-8-17-5-3-2-4-6-17/h2-7,9,15H,8,10-14H2,1H3.
What are the key properties of 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 387.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 113077319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).