3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C22H32N2O5 — CID 110551351

IUPAC3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N(C)CCO)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C22H32N2O5/c1-15(2)14-29-18-8-6-17(7-9-18)19-20(23(5)10-12-25)22(27)24(21(19)26)11-13-28-16(3)4/h6-9,15-16,25H,10-14H2,1-5H3
InChIKeyPGJPFMBBFMIBMG-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.15
Rot. Bonds11

About 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110551351) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110551351
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N(C)CCO)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C22H32N2O5/c1-15(2)14-29-18-8-6-17(7-9-18)19-20(23(5)10-12-25)22(27)24(21(19)26)11-13-28-16(3)4/h6-9,15-16,25H,10-14H2,1-5H3
InChIKeyPGJPFMBBFMIBMG-UHFFFAOYSA-N
XLogP2.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551186
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551156
3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110546593
3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703
3-[2-hydroxyethyl(methyl)amino]-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110559500
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110584735
4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110551877
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571952
3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110548995
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110543733
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110578827

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110551351) is 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N(C)CCO)C(=O)N(CCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is PGJPFMBBFMIBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-15(2)14-29-18-8-6-17(7-9-18)19-20(23(5)10-12-25)22(27)24(21(19)26)11-13-28-16(3)4/h6-9,15-16,25H,10-14H2,1-5H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110551351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).