4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile

C23H22N3O+ — CID 9397229

IUPAC4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C23H21N3O/c24-16-18-8-10-20(11-9-18)23(27)26-14-12-25(13-15-26)17-21-6-3-5-19-4-1-2-7-22(19)21/h1-11H,12-15,17H2/p+1
InChIKeyLOKZKIXMBFRJFG-UHFFFAOYSA-O
MW356.45 g/mol
LogP2.25
Rot. Bonds3

About 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile

4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile (PubChem CID 9397229) has the molecular formula C23H22N3O+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
PubChem CID9397229
Molecular FormulaC23H22N3O+
Molecular Weight356.45 g/mol
Exact Mass356.18
IUPAC Name4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C23H21N3O/c24-16-18-8-10-20(11-9-18)23(27)26-14-12-25(13-15-26)17-21-6-3-5-19-4-1-2-7-22(19)21/h1-11H,12-15,17H2/p+1
InChIKeyLOKZKIXMBFRJFG-UHFFFAOYSA-O
XLogP2.25
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397346
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
CID 9317550
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762

Frequently Asked Questions

What is the IUPAC name of 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile (CID 9397229) is 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile?
The InChIKey is LOKZKIXMBFRJFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O/c24-16-18-8-10-20(11-9-18)23(27)26-14-12-25(13-15-26)17-21-6-3-5-19-4-1-2-7-22(19)21/h1-11H,12-15,17H2/p+1.
What are the key properties of 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile?
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile has a molecular weight of 356.45 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile is sourced from PubChem (CID 9397229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).