[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone

C18H18BrClN2O — CID 169336868

IUPAC[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3Br)CC2)cc1
InChIInChI=1S/C18H18BrClN2O/c1-13-5-7-14(8-6-13)18(23)22-11-9-21(10-12-22)17-15(19)3-2-4-16(17)20/h2-8H,9-12H2,1H3
InChIKeyNORQQZFVDGKROK-UHFFFAOYSA-N
MW393.71 g/mol
LogP4.37
Rot. Bonds2

About [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone

[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 169336868) has the molecular formula C18H18BrClN2O and a molecular weight of 393.71 g/mol. Its IUPAC name is [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID169336868
Molecular FormulaC18H18BrClN2O
Molecular Weight393.71 g/mol
Exact Mass392.03
IUPAC Name[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3c(Cl)cccc3Br)CC2)cc1
InChIInChI=1S/C18H18BrClN2O/c1-13-5-7-14(8-6-13)18(23)22-11-9-21(10-12-22)17-15(19)3-2-4-16(17)20/h2-8H,9-12H2,1H3
InChIKeyNORQQZFVDGKROK-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

N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 17066177
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17066185
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416
2-chloro-N'-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]ethanimidamide
CID 169368127
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 43913612
2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 43914743
(4-bromophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 2198401
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17066211
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 113080335
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 113076731

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone (CID 169336868) is [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3Br)CC2)cc1.
What is the InChIKey of [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is NORQQZFVDGKROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O/c1-13-5-7-14(8-6-13)18(23)22-11-9-21(10-12-22)17-15(19)3-2-4-16(17)20/h2-8H,9-12H2,1H3.
What are the key properties of [4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone?
[4-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)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-(2-bromo-6-chlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 169336868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).