3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile

C19H18BrN3O — CID 110412862

IUPAC3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)ccc1Br
InChIInChI=1S/C19H18BrN3O/c1-14-11-17(5-6-18(14)20)22-7-9-23(10-8-22)19(24)16-4-2-3-15(12-16)13-21/h2-6,11-12H,7-10H2,1H3
InChIKeyFIOWKOAUGLCCBF-UHFFFAOYSA-N
MW384.28 g/mol
LogP3.59
Rot. Bonds2

About 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile

3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 110412862) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile
PubChem CID110412862
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)ccc1Br
InChIInChI=1S/C19H18BrN3O/c1-14-11-17(5-6-18(14)20)22-7-9-23(10-8-22)19(24)16-4-2-3-15(12-16)13-21/h2-6,11-12H,7-10H2,1H3
InChIKeyFIOWKOAUGLCCBF-UHFFFAOYSA-N
XLogP3.59
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079565
[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079578
3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile
CID 110643372
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
(3-bromophenyl)-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methanone
CID 113076847
3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122332318
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile (CID 110412862) is 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile is Cc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)ccc1Br.
What is the InChIKey of 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is FIOWKOAUGLCCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-14-11-17(5-6-18(14)20)22-7-9-23(10-8-22)19(24)16-4-2-3-15(12-16)13-21/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile?
3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 384.28 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-3-methylphenyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110412862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).