2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

C22H27ClN4O4 — CID 3250628

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1O
InChIInChI=1S/C22H27ClN4O4/c1-30-19-11-16(12-20(31-2)22(19)29)13-24-25-21(28)15-27-9-7-26(8-10-27)14-17-5-3-4-6-18(17)23/h3-6,11-13,29H,7-10,14-15H2,1-2H3,(H,25,28)
InChIKeyCLNJVWNODMETDF-UHFFFAOYSA-N
MW446.94 g/mol
LogP2.33
Rot. Bonds8

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 3250628) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID3250628
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1O
InChIInChI=1S/C22H27ClN4O4/c1-30-19-11-16(12-20(31-2)22(19)29)13-24-25-21(28)15-27-9-7-26(8-10-27)14-17-5-3-4-6-18(17)23/h3-6,11-13,29H,7-10,14-15H2,1-2H3,(H,25,28)
InChIKeyCLNJVWNODMETDF-UHFFFAOYSA-N
XLogP2.33
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6159492
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 135538879
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-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135877791
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-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6290155
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-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 3766448
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)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135416263
2-(4-benzylpiperazin-1-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3846849
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6887785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 3250628) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(C=NNC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1O.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is CLNJVWNODMETDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-30-19-11-16(12-20(31-2)22(19)29)13-24-25-21(28)15-27-9-7-26(8-10-27)14-17-5-3-4-6-18(17)23/h3-6,11-13,29H,7-10,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 446.94 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3250628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).