2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide

C21H25BrN4O2 — CID 6867746

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25BrN4O2/c1-28-20-8-7-19(22)13-18(20)14-23-24-21(27)16-26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,27)/b23-14+
InChIKeyMXNKLMLCCQMSHE-OEAKJJBVSA-N
MW445.36 g/mol
LogP2.73
Rot. Bonds7

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

2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6867746) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
PubChem CID6867746
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25BrN4O2/c1-28-20-8-7-19(22)13-18(20)14-23-24-21(27)16-26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,27)/b23-14+
InChIKeyMXNKLMLCCQMSHE-OEAKJJBVSA-N
XLogP2.73
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide (CID 6867746) is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is COc1ccc(Br)cc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is MXNKLMLCCQMSHE-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-28-20-8-7-19(22)13-18(20)14-23-24-21(27)16-26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,27)/b23-14+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 445.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6867746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).