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

C18H18ClN3O — CID 671275

IUPAC3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccccc1N1CCN(c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H18ClN3O/c1-23-18-5-3-2-4-17(18)22-10-8-21(9-11-22)16-7-6-14(13-20)12-15(16)19/h2-7,12H,8-11H2,1H3
InChIKeyWZKWPPJSJDNMPI-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.55
Rot. Bonds3

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

3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile (PubChem CID 671275) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
PubChem CID671275
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccccc1N1CCN(c2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H18ClN3O/c1-23-18-5-3-2-4-17(18)22-10-8-21(9-11-22)16-7-6-14(13-20)12-15(16)19/h2-7,12H,8-11H2,1H3
InChIKeyWZKWPPJSJDNMPI-UHFFFAOYSA-N
XLogP3.55
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 136536726
chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile
CID 143237760
3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 63087366
chlorobenzene;3-chloro-4-piperazin-1-ylbenzonitrile
CID 143237690
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]indole-6-carbonitrile
CID 21201404
4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863109
CID 19104384
CID 19104384
3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863108
4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
CID 10971796
1-ethynyl-4-(2-methoxyphenyl)piperazine
CID 67760707
4-(2-methoxyphenyl)-2,3-dihydro-1H-quinoxaline-6-carbonitrile
CID 117007143

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile (CID 671275) is 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile is COc1ccccc1N1CCN(c2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is WZKWPPJSJDNMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-23-18-5-3-2-4-17(18)22-10-8-21(9-11-22)16-7-6-14(13-20)12-15(16)19/h2-7,12H,8-11H2,1H3.
What are the key properties of 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 671275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).