2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

C22H28N4O4 — CID 135908726

IUPAC2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(CN2CCN(CC(=O)N/N=C/c3ccccc3O)CC2)c1
InChIInChI=1S/C22H28N4O4/c1-29-19-7-8-21(30-2)18(13-19)15-25-9-11-26(12-10-25)16-22(28)24-23-14-17-5-3-4-6-20(17)27/h3-8,13-14,27H,9-12,15-16H2,1-2H3,(H,24,28)/b23-14+
InChIKeyPQHDUICIPQVJQI-OEAKJJBVSA-N
MW412.49 g/mol
LogP1.68
Rot. Bonds8

About 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135908726) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135908726
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(CN2CCN(CC(=O)N/N=C/c3ccccc3O)CC2)c1
InChIInChI=1S/C22H28N4O4/c1-29-19-7-8-21(30-2)18(13-19)15-25-9-11-26(12-10-25)16-22(28)24-23-14-17-5-3-4-6-20(17)27/h3-8,13-14,27H,9-12,15-16H2,1-2H3,(H,24,28)/b23-14+
InChIKeyPQHDUICIPQVJQI-OEAKJJBVSA-N
XLogP1.68
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135908726) is 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(CN2CCN(CC(=O)N/N=C/c3ccccc3O)CC2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is PQHDUICIPQVJQI-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-29-19-7-8-21(30-2)18(13-19)15-25-9-11-26(12-10-25)16-22(28)24-23-14-17-5-3-4-6-20(17)27/h3-8,13-14,27H,9-12,15-16H2,1-2H3,(H,24,28)/b23-14+.
What are the key properties of 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 412.49 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135908726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).