4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile

C19H19ClN3O+ — CID 8623891

IUPAC4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H18ClN3O/c20-18-3-1-2-16(12-18)14-22-8-10-23(11-9-22)19(24)17-6-4-15(13-21)5-7-17/h1-7,12H,8-11,14H2/p+1
InChIKeyCBAROGOWCZIRMW-UHFFFAOYSA-O
MW340.83 g/mol
LogP1.75
Rot. Bonds3

About 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile

4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile (PubChem CID 8623891) has the molecular formula C19H19ClN3O+ and a molecular weight of 340.83 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
PubChem CID8623891
Molecular FormulaC19H19ClN3O+
Molecular Weight340.83 g/mol
Exact Mass340.12
IUPAC Name4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H18ClN3O/c20-18-3-1-2-16(12-18)14-22-8-10-23(11-9-22)19(24)17-6-4-15(13-21)5-7-17/h1-7,12H,8-11,14H2/p+1
InChIKeyCBAROGOWCZIRMW-UHFFFAOYSA-O
XLogP1.75
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
CID 9092845
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
CID 9317550
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile (CID 8623891) is 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile?
The InChIKey is CBAROGOWCZIRMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClN3O/c20-18-3-1-2-16(12-18)14-22-8-10-23(11-9-22)19(24)17-6-4-15(13-21)5-7-17/h1-7,12H,8-11,14H2/p+1.
What are the key properties of 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile?
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile has a molecular weight of 340.83 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile is sourced from PubChem (CID 8623891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).