ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate

C25H28N4O5 — CID 22330125

IUPACethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cccc(Nc2ccc(-c3ccoc3)cc2[N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C25H28N4O5/c1-2-34-25(30)16-23(28-11-9-26-10-12-28)19-4-3-5-21(14-19)27-22-7-6-18(15-24(22)29(31)32)20-8-13-33-17-20/h3-8,13-15,17,23,26-27H,2,9-12,16H2,1H3
InChIKeyMNKGSVROLWFJLE-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.50
Rot. Bonds9

About ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate

ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate (PubChem CID 22330125) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate
PubChem CID22330125
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Nameethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cccc(Nc2ccc(-c3ccoc3)cc2[N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C25H28N4O5/c1-2-34-25(30)16-23(28-11-9-26-10-12-28)19-4-3-5-21(14-19)27-22-7-6-18(15-24(22)29(31)32)20-8-13-33-17-20/h3-8,13-15,17,23,26-27H,2,9-12,16H2,1H3
InChIKeyMNKGSVROLWFJLE-UHFFFAOYSA-N
XLogP4.50
TPSA109.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate 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 ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate?
The IUPAC name of ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate (CID 22330125) is ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate?
The canonical SMILES for ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate is CCOC(=O)CC(c1cccc(Nc2ccc(-c3ccoc3)cc2[N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate?
The InChIKey is MNKGSVROLWFJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-2-34-25(30)16-23(28-11-9-26-10-12-28)19-4-3-5-21(14-19)27-22-7-6-18(15-24(22)29(31)32)20-8-13-33-17-20/h3-8,13-15,17,23,26-27H,2,9-12,16H2,1H3.
What are the key properties of ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate?
ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate has a molecular weight of 464.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate is sourced from PubChem (CID 22330125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).