5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione

C21H24ClN3O4 — CID 108568370

IUPAC5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
SMILESO=C(CCl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1
InChIInChI=1S/C21H24ClN3O4/c22-13-18(26)23-8-10-24(11-9-23)19(27)14-6-7-16-17(12-14)21(29)25(20(16)28)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2
InChIKeyCCDBFQFGGCYRCJ-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.14
Rot. Bonds3

About 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione

5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione (PubChem CID 108568370) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
PubChem CID108568370
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
SMILESO=C(CCl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1
InChIInChI=1S/C21H24ClN3O4/c22-13-18(26)23-8-10-24(11-9-23)19(27)14-6-7-16-17(12-14)21(29)25(20(16)28)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2
InChIKeyCCDBFQFGGCYRCJ-UHFFFAOYSA-N
XLogP2.14
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-chloropropanoyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568363
methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568364
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137
[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929659
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-N-pentylpiperidine-4-carboxamide
CID 55819361
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119631915
1-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119284
2-cyclohexyl-5-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108765051
2-cyclohexyl-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)isoindole-1,3-dione
CID 108757572
2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]acetic acid
CID 119171454
2-cyclohexyl-5-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]isoindole-1,3-dione
CID 56579447

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione?
The IUPAC name of 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione (CID 108568370) is 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione is O=C(CCl)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CC1.
What is the InChIKey of 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione?
The InChIKey is CCDBFQFGGCYRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c22-13-18(26)23-8-10-24(11-9-23)19(27)14-6-7-16-17(12-14)21(29)25(20(16)28)15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2.
What are the key properties of 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione?
5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione has a molecular weight of 417.89 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione is sourced from PubChem (CID 108568370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).