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

C22H25ClN2O2 — CID 118733344

IUPAC2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O2/c23-18-10-8-9-17(15-18)16-24-13-6-2-1-3-7-14-25-21(26)19-11-4-5-12-20(19)22(25)27/h4-5,8-12,15,24H,1-3,6-7,13-14,16H2
InChIKeyFGKIQUDSHAMYKF-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.68
Rot. Bonds10

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

2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione (PubChem CID 118733344) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione
PubChem CID118733344
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN2O2/c23-18-10-8-9-17(15-18)16-24-13-6-2-1-3-7-14-25-21(26)19-11-4-5-12-20(19)22(25)27/h4-5,8-12,15,24H,1-3,6-7,13-14,16H2
InChIKeyFGKIQUDSHAMYKF-UHFFFAOYSA-N
XLogP4.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.68
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
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L 693593
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Benzamide derivative 8
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CID 44224119
N-cyclopentyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 644725
N1-(2-(aminomethyl)-5-chlorobenzyl)-N3,N3-diisobutyl-5-methylisophthalamide
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1-(3-Chloro-benzoyl)-piperidine-4-carboxylic acid cyclopentylamide
CID 804274

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione (CID 118733344) is 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCNCc1cccc(Cl)c1.
What is the InChIKey of 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione?
The InChIKey is FGKIQUDSHAMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-18-10-8-9-17(15-18)16-24-13-6-2-1-3-7-14-25-21(26)19-11-4-5-12-20(19)22(25)27/h4-5,8-12,15,24H,1-3,6-7,13-14,16H2.
What are the key properties of 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione?
2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione has a molecular weight of 384.91 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-chlorophenyl)methylamino]heptyl]isoindole-1,3-dione is sourced from PubChem (CID 118733344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).