(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone

C19H21BrN2O — CID 113075509

IUPAC(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C19H21BrN2O/c1-14-7-8-16(13-15(14)2)21-9-11-22(12-10-21)19(23)17-5-3-4-6-18(17)20/h3-8,13H,9-12H2,1-2H3
InChIKeyIOCGNUDDVOUHJI-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.03
Rot. Bonds2

About (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone

(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 113075509) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID113075509
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C19H21BrN2O/c1-14-7-8-16(13-15(14)2)21-9-11-22(12-10-21)19(23)17-5-3-4-6-18(17)20/h3-8,13H,9-12H2,1-2H3
InChIKeyIOCGNUDDVOUHJI-UHFFFAOYSA-N
XLogP4.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3,4-dimethylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113075511
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113076848
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817935
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
(2-bromophenyl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108765029
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
CID 5207021
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 78777425

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone (CID 113075509) is (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C.
What is the InChIKey of (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is IOCGNUDDVOUHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O/c1-14-7-8-16(13-15(14)2)21-9-11-22(12-10-21)19(23)17-5-3-4-6-18(17)20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone?
(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 373.29 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 113075509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).