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

C22H27ClN4O2 — CID 3455972

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCCC(=NNC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(O)cc1
InChIInChI=1S/C22H27ClN4O2/c1-2-21(17-7-9-19(28)10-8-17)24-25-22(29)16-27-13-11-26(12-14-27)15-18-5-3-4-6-20(18)23/h3-10,28H,2,11-16H2,1H3,(H,25,29)
InChIKeyJQHYGXNQBPIKHQ-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.09
Rot. Bonds7

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

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 3455972) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
PubChem CID3455972
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
SMILESCCC(=NNC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(O)cc1
InChIInChI=1S/C22H27ClN4O2/c1-2-21(17-7-9-19(28)10-8-17)24-25-22(29)16-27-13-11-26(12-14-27)15-18-5-3-4-6-20(18)23/h3-10,28H,2,11-16H2,1H3,(H,25,29)
InChIKeyJQHYGXNQBPIKHQ-UHFFFAOYSA-N
XLogP3.09
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.09
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)ethylideneamino]acetamide
CID 3508048
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135526850
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)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135635808
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6885049
4-[(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
CID 135642166
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-(1-phenylethyl)acetamide
CID 22194707
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24534614
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-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 3766448
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6885952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 3455972) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide is CCC(=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)propylideneamino]acetamide?
The InChIKey is JQHYGXNQBPIKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-2-21(17-7-9-19(28)10-8-17)24-25-22(29)16-27-13-11-26(12-14-27)15-18-5-3-4-6-20(18)23/h3-10,28H,2,11-16H2,1H3,(H,25,29).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 414.94 g/mol, XLogP of 3.09, 7 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)propylideneamino]acetamide is sourced from PubChem (CID 3455972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).