2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione

C21H23ClN2O2 — CID 118733343

IUPAC2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O2/c22-17-9-7-8-16(14-17)15-23-12-5-1-2-6-13-24-20(25)18-10-3-4-11-19(18)21(24)26/h3-4,7-11,14,23H,1-2,5-6,12-13,15H2
InChIKeyJZLIAEXQDTVQDQ-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.29
Rot. Bonds9

About 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione

2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione (PubChem CID 118733343) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione
PubChem CID118733343
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C21H23ClN2O2/c22-17-9-7-8-16(14-17)15-23-12-5-1-2-6-13-24-20(25)18-10-3-4-11-19(18)21(24)26/h3-4,7-11,14,23H,1-2,5-6,12-13,15H2
InChIKeyJZLIAEXQDTVQDQ-UHFFFAOYSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2,3-dihydro-1H-isoindol-1-one
CID 12496475
N-(3-Phenylallyl)phthalimide
CID 5389074
L 693593
CID 65001
Benzamide derivative 8
CID 118607347
N-benzyl-4-(4-chlorophenyl)-4-oxobutanamide
CID 2379578
N-phenethyl phthalimide
CID 348641
4-(1,3-Dioxoisoindolin-2-yl)butanoyl chloride
CID 594886
3-chloro-N-(2-phenylethyl)benzamide
CID 835434
Dipeptidyl nitrile inhibitor, 9
CID 44224119
N-cyclopentyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 644725
N1-(2-(aminomethyl)-5-chlorobenzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 53320316
1-(3-Chloro-benzoyl)-piperidine-4-carboxylic acid cyclopentylamide
CID 804274

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione (CID 118733343) is 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCNCc1cccc(Cl)c1.
What is the InChIKey of 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione?
The InChIKey is JZLIAEXQDTVQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-17-9-7-8-16(14-17)15-23-12-5-1-2-6-13-24-20(25)18-10-3-4-11-19(18)21(24)26/h3-4,7-11,14,23H,1-2,5-6,12-13,15H2.
What are the key properties of 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione?
2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione has a molecular weight of 370.88 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-chlorophenyl)methylamino]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 118733343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).