4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile

C22H26FN3O2 — CID 112839730

IUPAC4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile
SMILESCOc1ccc(F)cc1CN1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-27-22-8-5-20(23)15-19(22)17-26-12-10-25(11-13-26)9-2-14-28-21-6-3-18(16-24)4-7-21/h3-8,15H,2,9-14,17H2,1H3
InChIKeyQCZHHWYEEIFSHQ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.29
Rot. Bonds8

About 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile

4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile (PubChem CID 112839730) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile
PubChem CID112839730
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile
SMILESCOc1ccc(F)cc1CN1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-27-22-8-5-20(23)15-19(22)17-26-12-10-25(11-13-26)9-2-14-28-21-6-3-18(16-24)4-7-21/h3-8,15H,2,9-14,17H2,1H3
InChIKeyQCZHHWYEEIFSHQ-UHFFFAOYSA-N
XLogP3.29
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.29
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 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile (CID 112839730) is 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile is COc1ccc(F)cc1CN1CCN(CCCOc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is QCZHHWYEEIFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-27-22-8-5-20(23)15-19(22)17-26-12-10-25(11-13-26)9-2-14-28-21-6-3-18(16-24)4-7-21/h3-8,15H,2,9-14,17H2,1H3.
What are the key properties of 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile?
4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 383.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 112839730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).