2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione

C22H26N2O3 — CID 14566703

IUPAC2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1CCCNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H26N2O3/c1-27-20-13-5-2-9-17(20)10-8-15-23-14-6-7-16-24-21(25)18-11-3-4-12-19(18)22(24)26/h2-5,9,11-13,23H,6-8,10,14-16H2,1H3
InChIKeyOKGBHPWFNSGHLX-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.29
Rot. Bonds10

About 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione

2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione (PubChem CID 14566703) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione
PubChem CID14566703
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1CCCNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H26N2O3/c1-27-20-13-5-2-9-17(20)10-8-15-23-14-6-7-16-24-21(25)18-11-3-4-12-19(18)22(24)26/h2-5,9,11-13,23H,6-8,10,14-16H2,1H3
InChIKeyOKGBHPWFNSGHLX-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione (CID 14566703) is 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione is COc1ccccc1CCCNCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione?
The InChIKey is OKGBHPWFNSGHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-27-20-13-5-2-9-17(20)10-8-15-23-14-6-7-16-24-21(25)18-11-3-4-12-19(18)22(24)26/h2-5,9,11-13,23H,6-8,10,14-16H2,1H3.
What are the key properties of 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione?
2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione has a molecular weight of 366.46 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methoxyphenyl)propylamino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 14566703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).