2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

C20H23BrN4O2 — CID 135810901

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C20H23BrN4O2/c21-18-6-7-19(26)17(12-18)13-22-23-20(27)15-25-10-8-24(9-11-25)14-16-4-2-1-3-5-16/h1-7,12-13,26H,8-11,14-15H2,(H,23,27)/b22-13-
InChIKeyDHCLBERZVVRAGZ-XKZIYDEJSA-N
MW431.33 g/mol
LogP2.42
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135810901) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135810901
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C20H23BrN4O2/c21-18-6-7-19(26)17(12-18)13-22-23-20(27)15-25-10-8-24(9-11-25)14-16-4-2-1-3-5-16/h1-7,12-13,26H,8-11,14-15H2,(H,23,27)/b22-13-
InChIKeyDHCLBERZVVRAGZ-XKZIYDEJSA-N
XLogP2.42
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135810901) is 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is DHCLBERZVVRAGZ-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c21-18-6-7-19(26)17(12-18)13-22-23-20(27)15-25-10-8-24(9-11-25)14-16-4-2-1-3-5-16/h1-7,12-13,26H,8-11,14-15H2,(H,23,27)/b22-13-.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 431.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135810901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).