2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C21H28N4O3+2 — CID 135851572

IUPAC2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C21H26N4O3/c1-28-20-13-18(7-8-19(20)26)14-22-23-21(27)16-25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13-14,26H,9-12,15-16H2,1H3,(H,23,27)/p+2/b22-14+
InChIKeyNNZDDLOAYHFQRI-HYARGMPZSA-P
MW384.48 g/mol
LogP-1.17
Rot. Bonds7

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135851572) has the molecular formula C21H28N4O3+2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135851572
Molecular FormulaC21H28N4O3+2
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C21H26N4O3/c1-28-20-13-18(7-8-19(20)26)14-22-23-21(27)16-25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13-14,26H,9-12,15-16H2,1H3,(H,23,27)/p+2/b22-14+
InChIKeyNNZDDLOAYHFQRI-HYARGMPZSA-P
XLogP-1.17
TPSA79.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 135606927
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135748100
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 7460846
2-anilino-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136867320
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940
2-anilino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135679320
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135821509

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135851572) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is NNZDDLOAYHFQRI-HYARGMPZSA-P. The full InChI is InChI=1S/C21H26N4O3/c1-28-20-13-18(7-8-19(20)26)14-22-23-21(27)16-25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13-14,26H,9-12,15-16H2,1H3,(H,23,27)/p+2/b22-14+.
What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 384.48 g/mol, XLogP of -1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135851572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).