2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione

C22H24N2O3 — CID 119128909

IUPAC2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1/C=C/CNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24N2O3/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/h2-5,8-13,23H,6-7,14-16H2,1H3/b10-8+
InChIKeyCEIGMFWJVMSUQC-CSKARUKUSA-N
MW364.45 g/mol
LogP3.37
Rot. Bonds9

About 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione

2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione (PubChem CID 119128909) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione
PubChem CID119128909
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione
SMILESCOc1ccccc1/C=C/CNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24N2O3/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/h2-5,8-13,23H,6-7,14-16H2,1H3/b10-8+
InChIKeyCEIGMFWJVMSUQC-CSKARUKUSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.37
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-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione (CID 119128909) is 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione is COc1ccccc1/C=C/CNCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione?
The InChIKey is CEIGMFWJVMSUQC-CSKARUKUSA-N. The full InChI is InChI=1S/C22H24N2O3/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/h2-5,8-13,23H,6-7,14-16H2,1H3/b10-8+.
What are the key properties of 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione?
2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione has a molecular weight of 364.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 119128909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).