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

C19H22ClN2O+ — CID 4745609

IUPAC1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN2O/c20-18-9-5-4-8-17(18)15-21-10-12-22(13-11-21)19(23)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1
InChIKeyBGZPVILMNVKBNH-UHFFFAOYSA-O
MW329.85 g/mol
LogP1.81
Rot. Bonds4

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

1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone (PubChem CID 4745609) has the molecular formula C19H22ClN2O+ and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
PubChem CID4745609
Molecular FormulaC19H22ClN2O+
Molecular Weight329.85 g/mol
Exact Mass329.14
IUPAC Name1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN2O/c20-18-9-5-4-8-17(18)15-21-10-12-22(13-11-21)19(23)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1
InChIKeyBGZPVILMNVKBNH-UHFFFAOYSA-O
XLogP1.81
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-2-(4-phenylphenyl)ethanone
CID 9207576
2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide
CID 7964636
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-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8598802
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone (CID 4745609) is 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC[NH+](Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone?
The InChIKey is BGZPVILMNVKBNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN2O/c20-18-9-5-4-8-17(18)15-21-10-12-22(13-11-21)19(23)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone?
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone has a molecular weight of 329.85 g/mol, XLogP of 1.81, 4 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]-2-phenylethanone is sourced from PubChem (CID 4745609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).