2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile

C20H21N3O2 — CID 46865097

IUPAC2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)COCc2ccccc2)CC1
InChIInChI=1S/C20H21N3O2/c21-14-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)16-25-15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2
InChIKeyLTPGKAICNBCBPT-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.42
Rot. Bonds5

About 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile

2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile (PubChem CID 46865097) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile
PubChem CID46865097
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)COCc2ccccc2)CC1
InChIInChI=1S/C20H21N3O2/c21-14-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)16-25-15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2
InChIKeyLTPGKAICNBCBPT-UHFFFAOYSA-N
XLogP2.42
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile (CID 46865097) is 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)COCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile?
The InChIKey is LTPGKAICNBCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-14-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)16-25-15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2.
What are the key properties of 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile?
2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 46865097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).