2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile

C20H20BrN3O — CID 110349687

IUPAC2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)N1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H20BrN3O/c1-15-4-2-3-5-18(15)19(14-22)23-10-12-24(13-11-23)20(25)16-6-8-17(21)9-7-16/h2-9,19H,10-13H2,1H3
InChIKeyDLWIJEHUMVBLLD-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.78
Rot. Bonds3

About 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile

2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile (PubChem CID 110349687) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
PubChem CID110349687
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)N1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H20BrN3O/c1-15-4-2-3-5-18(15)19(14-22)23-10-12-24(13-11-23)20(25)16-6-8-17(21)9-7-16/h2-9,19H,10-13H2,1H3
InChIKeyDLWIJEHUMVBLLD-UHFFFAOYSA-N
XLogP3.78
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-2-(2-fluorophenyl)acetonitrile
CID 110349512
2-(2-fluorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110349546
benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
CID 110349721
2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349514
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350035
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
(4-bromophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 2198401
2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110291770
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349415
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The IUPAC name of 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile (CID 110349687) is 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile is Cc1ccccc1C(C#N)N1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
The InChIKey is DLWIJEHUMVBLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-15-4-2-3-5-18(15)19(14-22)23-10-12-24(13-11-23)20(25)16-6-8-17(21)9-7-16/h2-9,19H,10-13H2,1H3.
What are the key properties of 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile?
2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile has a molecular weight of 398.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 110349687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).