4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate

C20H23ClN4O3 — CID 5127366

IUPAC4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
SMILESO=C(C[NH+]1CCN(Cc2ccccc2Cl)CC1)NN=Cc1ccc([O-])c(O)c1
InChIInChI=1S/C20H23ClN4O3/c21-17-4-2-1-3-16(17)13-24-7-9-25(10-8-24)14-20(28)23-22-12-15-5-6-18(26)19(27)11-15/h1-6,11-12,26-27H,7-10,13-14H2,(H,23,28)
InChIKeyPQIXWVZJFSWYDG-UHFFFAOYSA-N
MW402.88 g/mol
LogP-0.03
Rot. Bonds6

About 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate

4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate (PubChem CID 5127366) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate.

Molecular Properties

Compound Name4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
PubChem CID5127366
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
SMILESO=C(C[NH+]1CCN(Cc2ccccc2Cl)CC1)NN=Cc1ccc([O-])c(O)c1
InChIInChI=1S/C20H23ClN4O3/c21-17-4-2-1-3-16(17)13-24-7-9-25(10-8-24)14-20(28)23-22-12-15-5-6-18(26)19(27)11-15/h1-6,11-12,26-27H,7-10,13-14H2,(H,23,28)
InChIKeyPQIXWVZJFSWYDG-UHFFFAOYSA-N
XLogP-0.03
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate 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

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135877791
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6885049
2-[(2-chlorophenyl)methylsulfanyl]-N-[(3,4-dichlorophenyl)methylideneamino]acetamide
CID 2247274
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6885952
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135635808
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6887785
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 3766448
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6290155
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6159492
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136689651
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887474

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?
The IUPAC name of 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate (CID 5127366) is 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate.
What is the SMILES notation for 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?
The canonical SMILES for 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate is O=C(C[NH+]1CCN(Cc2ccccc2Cl)CC1)NN=Cc1ccc([O-])c(O)c1.
What is the InChIKey of 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?
The InChIKey is PQIXWVZJFSWYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-17-4-2-1-3-16(17)13-24-7-9-25(10-8-24)14-20(28)23-22-12-15-5-6-18(26)19(27)11-15/h1-6,11-12,26-27H,7-10,13-14H2,(H,23,28).
What are the key properties of 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate?
4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate has a molecular weight of 402.88 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate is sourced from PubChem (CID 5127366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).