5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile

C20H23N3O — CID 23111514

IUPAC5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(N2CCN(CCc3ccccc3)CC2)c(C#N)c1
InChIInChI=1S/C20H23N3O/c1-24-19-7-8-20(18(15-19)16-21)23-13-11-22(12-14-23)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyLVYXIVHTNIQSHD-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.93
Rot. Bonds5

About 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile

5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile (PubChem CID 23111514) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile
PubChem CID23111514
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(N2CCN(CCc3ccccc3)CC2)c(C#N)c1
InChIInChI=1S/C20H23N3O/c1-24-19-7-8-20(18(15-19)16-21)23-13-11-22(12-14-23)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyLVYXIVHTNIQSHD-UHFFFAOYSA-N
XLogP2.93
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile (CID 23111514) is 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile is COc1ccc(N2CCN(CCc3ccccc3)CC2)c(C#N)c1.
What is the InChIKey of 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile?
The InChIKey is LVYXIVHTNIQSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-24-19-7-8-20(18(15-19)16-21)23-13-11-22(12-14-23)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile?
5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(2-phenylethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 23111514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).