2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide

C21H25ClN4O2 — CID 3508048

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(O)cc1
InChIInChI=1S/C21H25ClN4O2/c1-16(17-6-8-19(27)9-7-17)23-24-21(28)15-26-12-10-25(11-13-26)14-18-4-2-3-5-20(18)22/h2-9,27H,10-15H2,1H3,(H,24,28)
InChIKeyPVJQITKRIMJDOF-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.70
Rot. Bonds6

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 3508048) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID3508048
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(O)cc1
InChIInChI=1S/C21H25ClN4O2/c1-16(17-6-8-19(27)9-7-17)23-24-21(28)15-26-12-10-25(11-13-26)14-18-4-2-3-5-20(18)22/h2-9,27H,10-15H2,1H3,(H,24,28)
InChIKeyPVJQITKRIMJDOF-UHFFFAOYSA-N
XLogP2.70
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 3455972
4-[(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
CID 135642166
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-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6885049
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887474
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6885952
1-[(2-chlorophenyl)methyl]-N-(1-naphthalen-2-ylethylideneamino)piperidine-4-carboxamide
CID 5179015
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
1-[(2-chloro-4-fluorophenyl)methyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]piperidine-4-carboxamide
CID 5183602
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24534614
2-(4-benzylpiperazin-1-yl)-N-(1-pyridin-3-ylethylideneamino)acetamide
CID 1185544
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 6384713

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide (CID 3508048) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide is CC(=NNC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is PVJQITKRIMJDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-16(17-6-8-19(27)9-7-17)23-24-21(28)15-26-12-10-25(11-13-26)14-18-4-2-3-5-20(18)22/h2-9,27H,10-15H2,1H3,(H,24,28).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 400.91 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3508048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).