2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile

C20H20ClN3O2 — CID 133299073

IUPAC2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H20ClN3O2/c1-26-18-4-2-3-15(11-18)12-20(25)24-9-7-23(8-10-24)17-6-5-16(14-22)19(21)13-17/h2-6,11,13H,7-10,12H2,1H3
InChIKeyWQLIQKXRJAGXJT-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile

2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 133299073) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID133299073
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCOc1cccc(CC(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H20ClN3O2/c1-26-18-4-2-3-15(11-18)12-20(25)24-9-7-23(8-10-24)17-6-5-16(14-22)19(21)13-17/h2-6,11,13H,7-10,12H2,1H3
InChIKeyWQLIQKXRJAGXJT-UHFFFAOYSA-N
XLogP3.11
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
1-[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077100
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
N-(3-chloro-4-cyanophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698398
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9153668

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile (CID 133299073) is 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile is COc1cccc(CC(=O)N2CCN(c3ccc(C#N)c(Cl)c3)CC2)c1.
What is the InChIKey of 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is WQLIQKXRJAGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-26-18-4-2-3-15(11-18)12-20(25)24-9-7-23(8-10-24)17-6-5-16(14-22)19(21)13-17/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 369.85 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133299073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).