3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione

C21H29N3O3 — CID 110575164

IUPAC3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C21H29N3O3/c1-5-10-24-20(25)18(16-6-8-17(9-7-16)27-15(2)3)19(21(24)26)23-13-11-22(4)12-14-23/h6-9,15H,5,10-14H2,1-4H3
InChIKeyXPMIPJPKGLVUCA-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.21
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione

3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110575164) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
PubChem CID110575164
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C21H29N3O3/c1-5-10-24-20(25)18(16-6-8-17(9-7-16)27-15(2)3)19(21(24)26)23-13-11-22(4)12-14-23/h6-9,15H,5,10-14H2,1-4H3
InChIKeyXPMIPJPKGLVUCA-UHFFFAOYSA-N
XLogP2.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575163
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
3-(4-ethylpiperazin-1-yl)-1-(2-methylpropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575514
3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556405
1-(3-butoxypropyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575607
3-(3-methylpiperidin-1-yl)-1-octyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575669
3-piperidin-1-yl-4-(4-propoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110576662
3-(4-ethoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110546585
1-methyl-3-morpholin-4-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575237
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione (CID 110575164) is 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2ccc(OC(C)C)cc2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is XPMIPJPKGLVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-10-24-20(25)18(16-6-8-17(9-7-16)27-15(2)3)19(21(24)26)23-13-11-22(4)12-14-23/h6-9,15H,5,10-14H2,1-4H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione?
3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 371.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110575164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).