3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C23H31N3O4 — CID 110576438

IUPAC3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C23H31N3O4/c1-3-14-29-18-8-6-17(7-9-18)20-21(25-12-10-24(2)11-13-25)23(28)26(22(20)27)16-19-5-4-15-30-19/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyBOTMKQGCHFGSGE-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.98
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576438) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576438
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C23H31N3O4/c1-3-14-29-18-8-6-17(7-9-18)20-21(25-12-10-24(2)11-13-25)23(28)26(22(20)27)16-19-5-4-15-30-19/h6-9,19H,3-5,10-16H2,1-2H3
InChIKeyBOTMKQGCHFGSGE-UHFFFAOYSA-N
XLogP1.98
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.98
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

3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546322
3-[4-(2-methylpropoxy)phenyl]-4-morpholin-4-yl-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110551013
1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110576552
3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576448
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110543423
3-(4-methylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577159
1-(3-ethoxypropyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577134
1-(3-butoxypropyl)-3-(4-ethylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577120

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576438) is 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CC3CCCO3)C2=O)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BOTMKQGCHFGSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-14-29-18-8-6-17(7-9-18)20-21(25-12-10-24(2)11-13-25)23(28)26(22(20)27)16-19-5-4-15-30-19/h6-9,19H,3-5,10-16H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 413.52 g/mol, XLogP of 1.98, 7 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-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).