1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone

C13H18ClN2O+ — CID 6943021

IUPAC1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCC(=O)N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C13H17ClN2O/c1-11(17)16-8-6-15(7-9-16)10-12-4-2-3-5-13(12)14/h2-5H,6-10H2,1H3/p+1
InChIKeyXABXNFMIUNTQQU-UHFFFAOYSA-O
MW253.75 g/mol
LogP0.59
Rot. Bonds2

About 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone

1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 6943021) has the molecular formula C13H18ClN2O+ and a molecular weight of 253.75 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID6943021
Molecular FormulaC13H18ClN2O+
Molecular Weight253.75 g/mol
Exact Mass253.11
IUPAC Name1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCC(=O)N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C13H17ClN2O/c1-11(17)16-8-6-15(7-9-16)10-12-4-2-3-5-13(12)14/h2-5H,6-10H2,1H3/p+1
InChIKeyXABXNFMIUNTQQU-UHFFFAOYSA-O
XLogP0.59
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
CID 4745609
2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7470831
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
1-[(2-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7297807
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8598802
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
CID 6960710
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
CID 7784228
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
CID 6973039
1-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)piperidin-1-ium-4-carboxamide
CID 7334869

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 6943021) is 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone is CC(=O)N1CC[NH+](Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is XABXNFMIUNTQQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClN2O/c1-11(17)16-8-6-15(7-9-16)10-12-4-2-3-5-13(12)14/h2-5H,6-10H2,1H3/p+1.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone?
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 253.75 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 6943021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).