(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone

C18H18BrClN2O — CID 113076847

IUPAC(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1Cl
InChIInChI=1S/C18H18BrClN2O/c1-13-5-6-16(12-17(13)20)21-7-9-22(10-8-21)18(23)14-3-2-4-15(19)11-14/h2-6,11-12H,7-10H2,1H3
InChIKeyCXYNTDVXALAENQ-UHFFFAOYSA-N
MW393.71 g/mol
LogP4.37
Rot. Bonds2

About (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone

(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 113076847) has the molecular formula C18H18BrClN2O and a molecular weight of 393.71 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
PubChem CID113076847
Molecular FormulaC18H18BrClN2O
Molecular Weight393.71 g/mol
Exact Mass392.03
IUPAC Name(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1Cl
InChIInChI=1S/C18H18BrClN2O/c1-13-5-6-16(12-17(13)20)21-7-9-22(10-8-21)18(23)14-3-2-4-15(19)11-14/h2-6,11-12H,7-10H2,1H3
InChIKeyCXYNTDVXALAENQ-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

(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113076863
[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079578
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
(3-bromophenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643369
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 113076851
[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079565
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
(3-bromophenyl)-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55748861

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone (CID 113076847) is (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1Cl.
What is the InChIKey of (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is CXYNTDVXALAENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O/c1-13-5-6-16(12-17(13)20)21-7-9-22(10-8-21)18(23)14-3-2-4-15(19)11-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]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 (3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 113076847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).