2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione

C20H21ClN2O2 — CID 118733342

IUPAC2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O2/c21-16-8-6-7-15(13-16)14-22-11-4-1-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25/h2-3,6-10,13,22H,1,4-5,11-12,14H2
InChIKeyKTSMPOOZTUCYQH-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.90
Rot. Bonds8

About 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione

2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione (PubChem CID 118733342) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione
PubChem CID118733342
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O2/c21-16-8-6-7-15(13-16)14-22-11-4-1-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25/h2-3,6-10,13,22H,1,4-5,11-12,14H2
InChIKeyKTSMPOOZTUCYQH-UHFFFAOYSA-N
XLogP3.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.90
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-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione (CID 118733342) is 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCNCc1cccc(Cl)c1.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione?
The InChIKey is KTSMPOOZTUCYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-16-8-6-7-15(13-16)14-22-11-4-1-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25/h2-3,6-10,13,22H,1,4-5,11-12,14H2.
What are the key properties of 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione?
2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione has a molecular weight of 356.85 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methylamino]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 118733342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).