methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C25H30N4O4 — CID 168562923

IUPACmethyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C25H30N4O4/c1-33-25(32)22-18-29(15-16-30)24(31)23(22)26-20-7-9-21(10-8-20)28-13-11-27(12-14-28)17-19-5-3-2-4-6-19/h2-10,26,30H,11-18H2,1H3
InChIKeyIYQAJVQMRYLHTN-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.68
Rot. Bonds8

About methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562923) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562923
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namemethyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C25H30N4O4/c1-33-25(32)22-18-29(15-16-30)24(31)23(22)26-20-7-9-21(10-8-20)28-13-11-27(12-14-28)17-19-5-3-2-4-6-19/h2-10,26,30H,11-18H2,1H3
InChIKeyIYQAJVQMRYLHTN-UHFFFAOYSA-N
XLogP1.68
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate 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 methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562923) is methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is IYQAJVQMRYLHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-33-25(32)22-18-29(15-16-30)24(31)23(22)26-20-7-9-21(10-8-20)28-13-11-27(12-14-28)17-19-5-3-2-4-6-19/h2-10,26,30H,11-18H2,1H3.
What are the key properties of methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).