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

C18H18ClN3O — CID 133282150

IUPAC5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc(N2CCN(c3ccc(Cl)cc3C#N)CC2)c1
InChIInChI=1S/C18H18ClN3O/c1-23-17-4-2-3-16(12-17)21-7-9-22(10-8-21)18-6-5-15(19)11-14(18)13-20/h2-6,11-12H,7-10H2,1H3
InChIKeyWMQNIUULJFRXGN-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.55
Rot. Bonds3

About 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile

5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile (PubChem CID 133282150) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
PubChem CID133282150
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cccc(N2CCN(c3ccc(Cl)cc3C#N)CC2)c1
InChIInChI=1S/C18H18ClN3O/c1-23-17-4-2-3-16(12-17)21-7-9-22(10-8-21)18-6-5-15(19)11-14(18)13-20/h2-6,11-12H,7-10H2,1H3
InChIKeyWMQNIUULJFRXGN-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

2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-3-carbonitrile
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1-(3-methoxyphenyl)azepane
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1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
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5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
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3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1,2,5-thiadiazole
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6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile (CID 133282150) is 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile is COc1cccc(N2CCN(c3ccc(Cl)cc3C#N)CC2)c1.
What is the InChIKey of 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is WMQNIUULJFRXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-23-17-4-2-3-16(12-17)21-7-9-22(10-8-21)18-6-5-15(19)11-14(18)13-20/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile?
5-chloro-2-[4-(3-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 5-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133282150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).