2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione

C23H27ClN2O2 — CID 118733345

IUPAC2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C23H27ClN2O2/c24-19-11-9-10-18(16-19)17-25-14-7-3-1-2-4-8-15-26-22(27)20-12-5-6-13-21(20)23(26)28/h5-6,9-13,16,25H,1-4,7-8,14-15,17H2
InChIKeyXMMRXYIBDPVENS-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.07
Rot. Bonds11

About 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione

2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione (PubChem CID 118733345) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione
PubChem CID118733345
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCNCc1cccc(Cl)c1
InChIInChI=1S/C23H27ClN2O2/c24-19-11-9-10-18(16-19)17-25-14-7-3-1-2-4-8-15-26-22(27)20-12-5-6-13-21(20)23(26)28/h5-6,9-13,16,25H,1-4,7-8,14-15,17H2
InChIKeyXMMRXYIBDPVENS-UHFFFAOYSA-N
XLogP5.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.07
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
CID 65001
Benzamide derivative 8
CID 118607347
N-benzyl-4-(4-chlorophenyl)-4-oxobutanamide
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N-phenethyl phthalimide
CID 348641
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CID 594886
3-chloro-N-(2-phenylethyl)benzamide
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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-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione (CID 118733345) is 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1cccc(Cl)c1.
What is the InChIKey of 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione?
The InChIKey is XMMRXYIBDPVENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c24-19-11-9-10-18(16-19)17-25-14-7-3-1-2-4-8-15-26-22(27)20-12-5-6-13-21(20)23(26)28/h5-6,9-13,16,25H,1-4,7-8,14-15,17H2.
What are the key properties of 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione?
2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione has a molecular weight of 398.93 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3-chlorophenyl)methylamino]octyl]isoindole-1,3-dione is sourced from PubChem (CID 118733345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).