1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione

C20H28N2O3 — CID 24846237

IUPAC1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione
SMILESC=CCC1(c2ccccc2)CC(=O)N(CCCCN(C)CCO)C1=O
InChIInChI=1S/C20H28N2O3/c1-3-11-20(17-9-5-4-6-10-17)16-18(24)22(19(20)25)13-8-7-12-21(2)14-15-23/h3-6,9-10,23H,1,7-8,11-16H2,2H3
InChIKeyGIEGCDDPODWPGQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.96
Rot. Bonds10

About 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione

1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione (PubChem CID 24846237) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione
PubChem CID24846237
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione
SMILESC=CCC1(c2ccccc2)CC(=O)N(CCCCN(C)CCO)C1=O
InChIInChI=1S/C20H28N2O3/c1-3-11-20(17-9-5-4-6-10-17)16-18(24)22(19(20)25)13-8-7-12-21(2)14-15-23/h3-6,9-10,23H,1,7-8,11-16H2,2H3
InChIKeyGIEGCDDPODWPGQ-UHFFFAOYSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione (CID 24846237) is 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione is C=CCC1(c2ccccc2)CC(=O)N(CCCCN(C)CCO)C1=O.
What is the InChIKey of 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione?
The InChIKey is GIEGCDDPODWPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-11-20(17-9-5-4-6-10-17)16-18(24)22(19(20)25)13-8-7-12-21(2)14-15-23/h3-6,9-10,23H,1,7-8,11-16H2,2H3.
What are the key properties of 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione?
1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione has a molecular weight of 344.46 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxyethyl(methyl)amino]butyl]-3-phenyl-3-prop-2-enylpyrrolidine-2,5-dione is sourced from PubChem (CID 24846237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).