2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile

C28H31N3O2 — CID 162664480

IUPAC2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCOc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C28H31N3O2/c1-32-25-14-12-23(13-15-25)26-9-3-4-10-27(26)31-19-17-30(18-20-31)16-6-7-21-33-28-11-5-2-8-24(28)22-29/h2-5,8-15H,6-7,16-21H2,1H3
InChIKeyKEHDQKIGIJYMOP-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.22
Rot. Bonds9

About 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile

2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile (PubChem CID 162664480) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile
PubChem CID162664480
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCOc3ccccc3C#N)CC2)cc1
InChIInChI=1S/C28H31N3O2/c1-32-25-14-12-23(13-15-25)26-9-3-4-10-27(26)31-19-17-30(18-20-31)16-6-7-21-33-28-11-5-2-8-24(28)22-29/h2-5,8-15H,6-7,16-21H2,1H3
InChIKeyKEHDQKIGIJYMOP-UHFFFAOYSA-N
XLogP5.22
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile?
The IUPAC name of 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile (CID 162664480) is 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile.
What is the SMILES notation for 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile?
The canonical SMILES for 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile is COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile?
The InChIKey is KEHDQKIGIJYMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-32-25-14-12-23(13-15-25)26-9-3-4-10-27(26)31-19-17-30(18-20-31)16-6-7-21-33-28-11-5-2-8-24(28)22-29/h2-5,8-15H,6-7,16-21H2,1H3.
What are the key properties of 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile?
2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]benzonitrile is sourced from PubChem (CID 162664480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).