2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione

C21H23FN2O3 — CID 18933445

IUPAC2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione
SMILESCOCCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c1-27-14-13-23(15-16-7-9-17(22)10-8-16)11-4-12-24-20(25)18-5-2-3-6-19(18)21(24)26/h2-3,5-10H,4,11-15H2,1H3
InChIKeyBTVCCYVMLLASJT-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.96
Rot. Bonds9

About 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione

2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione (PubChem CID 18933445) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione
PubChem CID18933445
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione
SMILESCOCCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c1-27-14-13-23(15-16-7-9-17(22)10-8-16)11-4-12-24-20(25)18-5-2-3-6-19(18)21(24)26/h2-3,5-10H,4,11-15H2,1H3
InChIKeyBTVCCYVMLLASJT-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione (CID 18933445) is 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione is COCCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione?
The InChIKey is BTVCCYVMLLASJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-27-14-13-23(15-16-7-9-17(22)10-8-16)11-4-12-24-20(25)18-5-2-3-6-19(18)21(24)26/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione?
2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione has a molecular weight of 370.42 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 18933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).