4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid

C25H31ClN4O4 — CID 46347768

IUPAC4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESC1CC(OC1)CN=C(NC2=CC=C(C=C2)C(=O)O)N3CCN(CC3)CCOC4=CC=C(C=C4)Cl
InChIInChI=1S/C25H31ClN4O4/c26-20-5-9-22(10-6-20)34-17-15-29-11-13-30(14-12-29)25(27-18-23-2-1-16-33-23)28-21-7-3-19(4-8-21)24(31)32/h3-10,23H,1-2,11-18H2,(H,27,28)(H,31,32)
InChIKeySIYBMVNFIPTOCM-UHFFFAOYSA-N
MW487.00 g/mol
LogP1.00
Rot. Bonds10

About 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid

4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid (PubChem CID 46347768) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid
PubChem CID46347768
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
SMILESC1CC(OC1)CN=C(NC2=CC=C(C=C2)C(=O)O)N3CCN(CC3)CCOC4=CC=C(C=C4)Cl
InChIInChI=1S/C25H31ClN4O4/c26-20-5-9-22(10-6-20)34-17-15-29-11-13-30(14-12-29)25(27-18-23-2-1-16-33-23)28-21-7-3-19(4-8-21)24(31)32/h3-10,23H,1-2,11-18H2,(H,27,28)(H,31,32)
InChIKeySIYBMVNFIPTOCM-UHFFFAOYSA-N
XLogP1.00
TPSA86.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity657

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid 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 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid?
The IUPAC name of 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid (CID 46347768) is 4-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid?
The canonical SMILES for 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid is C1CC(OC1)CN=C(NC2=CC=C(C=C2)C(=O)O)N3CCN(CC3)CCOC4=CC=C(C=C4)Cl.
What is the InChIKey of 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid?
The InChIKey is SIYBMVNFIPTOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c26-20-5-9-22(10-6-20)34-17-15-29-11-13-30(14-12-29)25(27-18-23-2-1-16-33-23)28-21-7-3-19(4-8-21)24(31)32/h3-10,23H,1-2,11-18H2,(H,27,28)(H,31,32).
What are the key properties of 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid?
4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid has a molecular weight of 487.00 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-({4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-YL}({[(oxolan-2-YL)methyl]amino})methylidene)amino]benzoic acid is sourced from PubChem (CID 46347768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).