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

C20H26N4O5 — CID 110541463

IUPAC3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C20H26N4O5/c1-14(2)29-13-12-23-19(25)17(15-4-6-16(7-5-15)24(27)28)18(20(23)26)22-10-8-21(3)9-11-22/h4-7,14H,8-13H2,1-3H3
InChIKeyRBJDHNCJJFWTJG-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.35
Rot. Bonds7

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

3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110541463) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110541463
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCC(C)OCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C20H26N4O5/c1-14(2)29-13-12-23-19(25)17(15-4-6-16(7-5-15)24(27)28)18(20(23)26)22-10-8-21(3)9-11-22/h4-7,14H,8-13H2,1-3H3
InChIKeyRBJDHNCJJFWTJG-UHFFFAOYSA-N
XLogP1.35
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541603
3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541600
3-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576819
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
3-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572565
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110572573
3-(4-fluoroanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585230
1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110541578
3-phenyl-1-(2-propan-2-yloxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559568
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585238
3-(4-methylpiperazin-1-yl)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575164

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110541463) is 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is CC(C)OCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is RBJDHNCJJFWTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-14(2)29-13-12-23-19(25)17(15-4-6-16(7-5-15)24(27)28)18(20(23)26)22-10-8-21(3)9-11-22/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 402.45 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).