3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile

C20H21N3O — CID 741176

IUPAC3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H21N3O/c21-12-11-19(24)22-13-15-23(16-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11,13-16H2
InChIKeySGVXWYLWBLENCP-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.83
Rot. Bonds4

About 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile

3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile (PubChem CID 741176) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile
PubChem CID741176
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H21N3O/c21-12-11-19(24)22-13-15-23(16-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11,13-16H2
InChIKeySGVXWYLWBLENCP-UHFFFAOYSA-N
XLogP2.83
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile (CID 741176) is 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile is N#CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile?
The InChIKey is SGVXWYLWBLENCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c21-12-11-19(24)22-13-15-23(16-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11,13-16H2.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile?
3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile has a molecular weight of 319.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 741176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).