2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C22H23ClN3O3+ — CID 7470831

IUPAC2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22ClN3O3/c1-15(26-21(28)17-7-3-4-8-18(17)22(26)29)20(27)25-12-10-24(11-13-25)14-16-6-2-5-9-19(16)23/h2-9,15H,10-14H2,1H3/p+1/t15-/m0/s1
InChIKeyTVAHUHOHRAJUIA-HNNXBMFYSA-O
MW412.90 g/mol
LogP1.25
Rot. Bonds4

About 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 7470831) has the molecular formula C22H23ClN3O3+ and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID7470831
Molecular FormulaC22H23ClN3O3+
Molecular Weight412.90 g/mol
Exact Mass412.14
IUPAC Name2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22ClN3O3/c1-15(26-21(28)17-7-3-4-8-18(17)22(26)29)20(27)25-12-10-24(11-13-25)14-16-6-2-5-9-19(16)23/h2-9,15H,10-14H2,1H3/p+1/t15-/m0/s1
InChIKeyTVAHUHOHRAJUIA-HNNXBMFYSA-O
XLogP1.25
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
2-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 1240265
2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55337844
2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 6967858
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-phenylethanone
CID 4745609
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8598802
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
1-[(2-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazin-1-ium
CID 9391389
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 7470831) is 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is TVAHUHOHRAJUIA-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H22ClN3O3/c1-15(26-21(28)17-7-3-4-8-18(17)22(26)29)20(27)25-12-10-24(11-13-25)14-16-6-2-5-9-19(16)23/h2-9,15H,10-14H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 412.90 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 7470831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).