2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C20H24FN4O3+ — CID 135748100

IUPAC2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1O
InChIInChI=1S/C20H23FN4O3/c1-28-19-12-15(2-7-18(19)26)13-22-23-20(27)14-24-8-10-25(11-9-24)17-5-3-16(21)4-6-17/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/p+1/b22-13+
InChIKeyLWKFROGLOGOBFK-LPYMAVHISA-O
MW387.44 g/mol
LogP0.40
Rot. Bonds6

About 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135748100) has the molecular formula C20H24FN4O3+ and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135748100
Molecular FormulaC20H24FN4O3+
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1O
InChIInChI=1S/C20H23FN4O3/c1-28-19-12-15(2-7-18(19)26)13-22-23-20(27)14-24-8-10-25(11-9-24)17-5-3-16(21)4-6-17/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/p+1/b22-13+
InChIKeyLWKFROGLOGOBFK-LPYMAVHISA-O
XLogP0.40
TPSA78.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135851572
2-(4-fluoroanilino)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 770408
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135956316
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137122263
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 137168706
4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135446581
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 7330106
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135748100) is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1O.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is LWKFROGLOGOBFK-LPYMAVHISA-O. The full InChI is InChI=1S/C20H23FN4O3/c1-28-19-12-15(2-7-18(19)26)13-22-23-20(27)14-24-8-10-25(11-9-24)17-5-3-16(21)4-6-17/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/p+1/b22-13+.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 387.44 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135748100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).