3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile

C19H20N3O+ — CID 9223407

IUPAC3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C19H19N3O/c20-14-16-5-4-6-17(13-16)15-21-9-11-22(12-10-21)19(23)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2/p+1
InChIKeyQUWPBVGNRBIWAM-UHFFFAOYSA-O
MW306.39 g/mol
LogP1.10
Rot. Bonds3

About 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile

3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile (PubChem CID 9223407) has the molecular formula C19H20N3O+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
PubChem CID9223407
Molecular FormulaC19H20N3O+
Molecular Weight306.39 g/mol
Exact Mass306.16
IUPAC Name3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C19H19N3O/c20-14-16-5-4-6-17(13-16)15-21-9-11-22(12-10-21)19(23)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2/p+1
InChIKeyQUWPBVGNRBIWAM-UHFFFAOYSA-O
XLogP1.10
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
CID 9317550
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 8542683
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile (CID 9223407) is 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile is N#Cc1cccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile?
The InChIKey is QUWPBVGNRBIWAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O/c20-14-16-5-4-6-17(13-16)15-21-9-11-22(12-10-21)19(23)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2/p+1.
What are the key properties of 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile?
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile has a molecular weight of 306.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile is sourced from PubChem (CID 9223407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).