2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide

C24H32FN4O2+ — CID 9256183

IUPAC2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)COc3cc(C)ccc3C)cc2F)CC1
InChIInChI=1S/C24H31FN4O2/c1-5-28-10-12-29(13-11-28)22-9-8-20(15-21(22)25)19(4)26-27-24(30)16-31-23-14-17(2)6-7-18(23)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,27,30)/p+1/b26-19-
InChIKeyVGLJAGAGMIQCNP-XHPQRKPJSA-O
MW427.54 g/mol
LogP2.09
Rot. Bonds7

About 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide

2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide (PubChem CID 9256183) has the molecular formula C24H32FN4O2+ and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
PubChem CID9256183
Molecular FormulaC24H32FN4O2+
Molecular Weight427.54 g/mol
Exact Mass427.25
IUPAC Name2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)COc3cc(C)ccc3C)cc2F)CC1
InChIInChI=1S/C24H31FN4O2/c1-5-28-10-12-29(13-11-28)22-9-8-20(15-21(22)25)19(4)26-27-24(30)16-31-23-14-17(2)6-7-18(23)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,27,30)/p+1/b26-19-
InChIKeyVGLJAGAGMIQCNP-XHPQRKPJSA-O
XLogP2.09
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
CID 9256841
N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9179951
N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015567
2-(2,5-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 958391
2-(2,5-dimethylphenoxy)-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 921075
2-(2,4-dimethylphenoxy)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 92847264
2-(2,5-dimethylphenoxy)-N-[(Z)-1-(2-fluorophenyl)ethylideneamino]acetamide
CID 7984935
2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]acetamide
CID 9316017
2-(2,5-dimethylphenoxy)-N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 5015848
2-(2,5-dimethylphenoxy)-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]acetamide
CID 55353088
N-[3-[N-[[2-(2,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2-fluorobenzamide
CID 3419303
N-[1-(3,4-dimethylphenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3986892

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide (CID 9256183) is 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide is CC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)COc3cc(C)ccc3C)cc2F)CC1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
The InChIKey is VGLJAGAGMIQCNP-XHPQRKPJSA-O. The full InChI is InChI=1S/C24H31FN4O2/c1-5-28-10-12-29(13-11-28)22-9-8-20(15-21(22)25)19(4)26-27-24(30)16-31-23-14-17(2)6-7-18(23)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,27,30)/p+1/b26-19-.
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide has a molecular weight of 427.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide is sourced from PubChem (CID 9256183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).