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

C22H26Cl2N2O2 — CID 118729302

IUPAC2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-24(16-17-9-8-10-18(23)15-17)13-6-2-3-7-14-25-21(26)19-11-4-5-12-20(19)22(25)27;/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3;1H
InChIKeyCUSLOPYXRUYXIT-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.05
Rot. Bonds9

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

2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride (PubChem CID 118729302) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
PubChem CID118729302
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-24(16-17-9-8-10-18(23)15-17)13-6-2-3-7-14-25-21(26)19-11-4-5-12-20(19)22(25)27;/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3;1H
InChIKeyCUSLOPYXRUYXIT-UHFFFAOYSA-N
XLogP5.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
N'-[(3-chlorophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 62428888
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
N-[(3-chlorophenyl)methyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18135929
2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione
CID 67453315
N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100706844
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[3-[3-[(Z)-2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68941009
2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68941012
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride (CID 118729302) is 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride is CN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl.
What is the InChIKey of 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is CUSLOPYXRUYXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2.ClH/c1-24(16-17-9-8-10-18(23)15-17)13-6-2-3-7-14-25-21(26)19-11-4-5-12-20(19)22(25)27;/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3;1H.
What are the key properties of 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride?
2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 421.37 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 118729302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).