3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C23H33N3O4 — CID 110576819

IUPAC3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C23H33N3O4/c1-5-15-30-19-8-6-18(7-9-19)20-21(25-12-10-24(4)11-13-25)23(28)26(22(20)27)14-16-29-17(2)3/h6-9,17H,5,10-16H2,1-4H3
InChIKeyLTTWYWNCNNPWRK-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.23
Rot. Bonds9

About 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576819) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576819
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CCOC(C)C)C2=O)cc1
InChIInChI=1S/C23H33N3O4/c1-5-15-30-19-8-6-18(7-9-19)20-21(25-12-10-24(4)11-13-25)23(28)26(22(20)27)14-16-29-17(2)3/h6-9,17H,5,10-16H2,1-4H3
InChIKeyLTTWYWNCNNPWRK-UHFFFAOYSA-N
XLogP2.23
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110546725
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110576552
3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575164
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
3-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572565
3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576438
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556405

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576819) is 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is LTTWYWNCNNPWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-5-15-30-19-8-6-18(7-9-19)20-21(25-12-10-24(4)11-13-25)23(28)26(22(20)27)14-16-29-17(2)3/h6-9,17H,5,10-16H2,1-4H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 415.53 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).