(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone

C21H25BrN2O — CID 110658298

IUPAC(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2)CC(C)N1CCc1ccccc1
InChIInChI=1S/C21H25BrN2O/c1-16-14-23(21(25)19-9-6-10-20(22)13-19)15-17(2)24(16)12-11-18-7-4-3-5-8-18/h3-10,13,16-17H,11-12,14-15H2,1-2H3
InChIKeyPRDGZXIXUGPUGO-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.23
Rot. Bonds4

About (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone

(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 110658298) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID110658298
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC Name(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2)CC(C)N1CCc1ccccc1
InChIInChI=1S/C21H25BrN2O/c1-16-14-23(21(25)19-9-6-10-20(22)13-19)15-17(2)24(16)12-11-18-7-4-3-5-8-18/h3-10,13,16-17H,11-12,14-15H2,1-2H3
InChIKeyPRDGZXIXUGPUGO-UHFFFAOYSA-N
XLogP4.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-difluorophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658326
(3,5-dimethoxyphenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110393968
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 110658291
[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463
4-[3,5-dimethyl-4-(2-phenylethyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 110658310
1-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110393954
[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-(3-phenylphenyl)methanone
CID 110290516
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
(3,4-difluorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658185
(2-benzyl-5-methylmorpholin-4-yl)-(3-bromophenyl)methanone
CID 110644011
(3,4-dichlorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658142

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone (CID 110658298) is (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone is CC1CN(C(=O)c2cccc(Br)c2)CC(C)N1CCc1ccccc1.
What is the InChIKey of (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is PRDGZXIXUGPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c1-16-14-23(21(25)19-9-6-10-20(22)13-19)15-17(2)24(16)12-11-18-7-4-3-5-8-18/h3-10,13,16-17H,11-12,14-15H2,1-2H3.
What are the key properties of (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone?
(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 401.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110658298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).