2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride

C23H28Cl2N2O2 — CID 118729304

IUPAC2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C23H27ClN2O2.ClH/c1-25(17-18-10-9-11-19(24)16-18)14-7-3-2-4-8-15-26-22(27)20-12-5-6-13-21(20)23(26)28;/h5-6,9-13,16H,2-4,7-8,14-15,17H2,1H3;1H
InChIKeyPHWSEVOLBYBKTR-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.44
Rot. Bonds10

About 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride

2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride (PubChem CID 118729304) has the molecular formula C23H28Cl2N2O2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
PubChem CID118729304
Molecular FormulaC23H28Cl2N2O2
Molecular Weight435.40 g/mol
Exact Mass434.15
IUPAC Name2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
SMILESCN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl
InChIInChI=1S/C23H27ClN2O2.ClH/c1-25(17-18-10-9-11-19(24)16-18)14-7-3-2-4-8-15-26-22(27)20-12-5-6-13-21(20)23(26)28;/h5-6,9-13,16H,2-4,7-8,14-15,17H2,1H3;1H
InChIKeyPHWSEVOLBYBKTR-UHFFFAOYSA-N
XLogP5.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.44
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'}

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Related Compounds

N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
N-(2-Methylallyl)-phthalimide
CID 231838
N,N'-Trimethylenediphthalimide
CID 248109
N-Propylphthalimide
CID 79215
Phthalimide, N-(3-methyl-2-butenyl)-
CID 96648
6-Chloro-2,3-dihydro-1H-isoindol-1-one
CID 12496475
N-(3-Phenylallyl)phthalimide
CID 5389074
Benzylphthalimide
CID 75059
2-(4-Diethylamino-but-2-ynyl)-isoindole-1,3-dione
CID 44385509
2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,3-dione
CID 15153354
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 572777

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride (CID 118729304) is 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride is CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1.Cl.
What is the InChIKey of 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is PHWSEVOLBYBKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2.ClH/c1-25(17-18-10-9-11-19(24)16-18)14-7-3-2-4-8-15-26-22(27)20-12-5-6-13-21(20)23(26)28;/h5-6,9-13,16H,2-4,7-8,14-15,17H2,1H3;1H.
What are the key properties of 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride?
2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 435.40 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 118729304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).