4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid

C23H23N3O2 — CID 1368833

IUPAC4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(C=NN2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3O2/c27-23(28)20-10-8-18(9-11-20)16-24-26-14-12-25(13-15-26)17-21-6-3-5-19-4-1-2-7-22(19)21/h1-11,16H,12-15,17H2,(H,27,28)
InChIKeyWBIHRTWMBHNUSL-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.69
Rot. Bonds5

About 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid

4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid (PubChem CID 1368833) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid
PubChem CID1368833
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(C=NN2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C23H23N3O2/c27-23(28)20-10-8-18(9-11-20)16-24-26-14-12-25(13-15-26)17-21-6-3-5-19-4-1-2-7-22(19)21/h1-11,16H,12-15,17H2,(H,27,28)
InChIKeyWBIHRTWMBHNUSL-UHFFFAOYSA-N
XLogP3.69
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]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

Related Compounds

(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(4-phenylphenyl)methanimine
CID 6869593
(E)-1-(4-chlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6867526
N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 2143797
(E)-1-naphthalen-1-yl-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6891657
(E,E)-2-bromo-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6899949
1-(3-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 1368428
N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 2870743
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
CID 6886763
2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol
CID 1361872
(Z)-1-(3-methylthiophen-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 5414843
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9397565

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid (CID 1368833) is 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid is O=C(O)c1ccc(C=NN2CCN(Cc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid?
The InChIKey is WBIHRTWMBHNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c27-23(28)20-10-8-18(9-11-20)16-24-26-14-12-25(13-15-26)17-21-6-3-5-19-4-1-2-7-22(19)21/h1-11,16H,12-15,17H2,(H,27,28).
What are the key properties of 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid?
4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 1368833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).