3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C21H30N2O4 — CID 110578827

IUPAC3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(CCCOC(C)C)C2=O)c(C)c1
InChIInChI=1S/C21H30N2O4/c1-14(2)27-12-6-9-23-20(25)18(17-8-7-15(3)13-16(17)4)19(21(23)26)22(5)10-11-24/h7-8,13-14,24H,6,9-12H2,1-5H3
InChIKeyHEZRKMVOLMWISF-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.12
Rot. Bonds9

About 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110578827) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110578827
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(CCCOC(C)C)C2=O)c(C)c1
InChIInChI=1S/C21H30N2O4/c1-14(2)27-12-6-9-23-20(25)18(17-8-7-15(3)13-16(17)4)19(21(23)26)22(5)10-11-24/h7-8,13-14,24H,6,9-12H2,1-5H3
InChIKeyHEZRKMVOLMWISF-UHFFFAOYSA-N
XLogP2.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579209
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110578029
3-[benzyl(methyl)amino]-4-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110572767
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579712
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578321
3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110551351
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110577824
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579496
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
1-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579966
3-[bis(2-methoxyethyl)amino]-4-(2,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110578502
3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110548995

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110578827) is 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)CCO)C(=O)N(CCCOC(C)C)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is HEZRKMVOLMWISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(2)27-12-6-9-23-20(25)18(17-8-7-15(3)13-16(17)4)19(21(23)26)22(5)10-11-24/h7-8,13-14,24H,6,9-12H2,1-5H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 374.48 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).