2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate

C18H21N3O5 — CID 67460742

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate
SMILESO.O=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O4.H2O/c22-18(23)17(14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(24)25;/h1-9,17H,10-13H2,(H,22,23);1H2
InChIKeyLQGAISMHZFSGCO-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.72
Rot. Bonds5

About 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate

2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate (PubChem CID 67460742) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate
PubChem CID67460742
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate
SMILESO.O=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O4.H2O/c22-18(23)17(14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(24)25;/h1-9,17H,10-13H2,(H,22,23);1H2
InChIKeyLQGAISMHZFSGCO-UHFFFAOYSA-N
XLogP1.72
TPSA118.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate 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 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate (CID 67460742) is 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate is O.O=C(O)C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate?
The InChIKey is LQGAISMHZFSGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4.H2O/c22-18(23)17(14-4-2-1-3-5-14)20-12-10-19(11-13-20)15-6-8-16(9-7-15)21(24)25;/h1-9,17H,10-13H2,(H,22,23);1H2.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate?
2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate has a molecular weight of 359.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylacetic acid;hydrate is sourced from PubChem (CID 67460742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).