1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione

C18H24N4O4 — CID 168556698

IUPAC1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
SMILESCOc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H24N4O4/c1-20-5-7-21(8-6-20)15-4-3-13(11-16(15)26-2)19-14-12-17(24)22(9-10-23)18(14)25/h3-4,11-12,19,23H,5-10H2,1-2H3
InChIKeyUYEPSPCTLFXORO-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.10
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione (PubChem CID 168556698) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
PubChem CID168556698
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
SMILESCOc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H24N4O4/c1-20-5-7-21(8-6-20)15-4-3-13(11-16(15)26-2)19-14-12-17(24)22(9-10-23)18(14)25/h3-4,11-12,19,23H,5-10H2,1-2H3
InChIKeyUYEPSPCTLFXORO-UHFFFAOYSA-N
XLogP0.10
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]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

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione (CID 168556698) is 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione is COc1cc(NC2=CC(=O)N(CCO)C2=O)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
The InChIKey is UYEPSPCTLFXORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-20-5-7-21(8-6-20)15-4-3-13(11-16(15)26-2)19-14-12-17(24)22(9-10-23)18(14)25/h3-4,11-12,19,23H,5-10H2,1-2H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione has a molecular weight of 360.41 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168556698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).