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

C19H20ClN3O — CID 133286179

IUPAC5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
SMILESCOc1ccccc1CN1CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C19H20ClN3O/c1-24-19-5-3-2-4-15(19)14-22-8-10-23(11-9-22)18-7-6-17(20)12-16(18)13-21/h2-7,12H,8-11,14H2,1H3
InChIKeySFWSBLCCWKZVRC-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.54
Rot. Bonds4

About 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile

5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 133286179) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
PubChem CID133286179
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
SMILESCOc1ccccc1CN1CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C19H20ClN3O/c1-24-19-5-3-2-4-15(19)14-22-8-10-23(11-9-22)18-7-6-17(20)12-16(18)13-21/h2-7,12H,8-11,14H2,1H3
InChIKeySFWSBLCCWKZVRC-UHFFFAOYSA-N
XLogP3.54
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
chlorobenzene;4-[[4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-3-methoxybenzonitrile
CID 143237760
1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133282150
5-chloro-2-[(2-methoxyphenyl)methoxy]benzonitrile
CID 22661881
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
5-chloro-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 133282147
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile (CID 133286179) is 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile is COc1ccccc1CN1CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is SFWSBLCCWKZVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-24-19-5-3-2-4-15(19)14-22-8-10-23(11-9-22)18-7-6-17(20)12-16(18)13-21/h2-7,12H,8-11,14H2,1H3.
What are the key properties of 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 341.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133286179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).