[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone

C18H18BrClN2O — CID 113079578

IUPAC[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1Br
InChIInChI=1S/C18H18BrClN2O/c1-13-11-16(5-6-17(13)19)21-7-9-22(10-8-21)18(23)14-3-2-4-15(20)12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyKFKJIUXKFGYGOD-UHFFFAOYSA-N
MW393.71 g/mol
LogP4.37
Rot. Bonds2

About [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone

[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 113079578) has the molecular formula C18H18BrClN2O and a molecular weight of 393.71 g/mol. Its IUPAC name is [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID113079578
Molecular FormulaC18H18BrClN2O
Molecular Weight393.71 g/mol
Exact Mass392.03
IUPAC Name[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1Br
InChIInChI=1S/C18H18BrClN2O/c1-13-11-16(5-6-17(13)19)21-7-9-22(10-8-21)18(23)14-3-2-4-15(20)12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyKFKJIUXKFGYGOD-UHFFFAOYSA-N
XLogP4.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079565
3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 110412862
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone
CID 26905522
(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
CID 113076847
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079484
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
N-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078232
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone (CID 113079578) is [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone is Cc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1Br.
What is the InChIKey of [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is KFKJIUXKFGYGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O/c1-13-11-16(5-6-17(13)19)21-7-9-22(10-8-21)18(23)14-3-2-4-15(20)12-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone?
[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 393.71 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 113079578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).