5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile

C18H17BrClN3 — CID 59262016

IUPAC5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile
SMILESCN1CCN(c2ccc(Br)cc2C#N)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17BrClN3/c1-22-8-9-23(17-7-4-15(19)10-14(17)11-21)18(12-22)13-2-5-16(20)6-3-13/h2-7,10,18H,8-9,12H2,1H3/t18-/m0/s1
InChIKeyGGPPRRYYQZEUFB-SFHVURJKSA-N
MW390.71 g/mol
LogP4.47
Rot. Bonds2

About 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile

5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile (PubChem CID 59262016) has the molecular formula C18H17BrClN3 and a molecular weight of 390.71 g/mol. Its IUPAC name is 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile
PubChem CID59262016
Molecular FormulaC18H17BrClN3
Molecular Weight390.71 g/mol
Exact Mass389.03
IUPAC Name5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile
SMILESCN1CCN(c2ccc(Br)cc2C#N)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17BrClN3/c1-22-8-9-23(17-7-4-15(19)10-14(17)11-21)18(12-22)13-2-5-16(20)6-3-13/h2-7,10,18H,8-9,12H2,1H3/t18-/m0/s1
InChIKeyGGPPRRYYQZEUFB-SFHVURJKSA-N
XLogP4.47
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline
CID 65341789
5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
CID 59261837
5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
CID 160710106
5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 114894043
5-bromo-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)benzonitrile
CID 114894093
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123760799
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
2-(2,4-dimethylpiperazin-1-yl)-5-(hydroxymethyl)benzonitrile
CID 114087404
2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile
CID 84608155

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile (CID 59262016) is 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile is CN1CCN(c2ccc(Br)cc2C#N)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile?
The InChIKey is GGPPRRYYQZEUFB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17BrClN3/c1-22-8-9-23(17-7-4-15(19)10-14(17)11-21)18(12-22)13-2-5-16(20)6-3-13/h2-7,10,18H,8-9,12H2,1H3/t18-/m0/s1.
What are the key properties of 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile?
5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile has a molecular weight of 390.71 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2R)-2-(4-chlorophenyl)-4-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 59262016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).