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

C23H27FN5O2+ — CID 9256841

IUPAC2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)COc3ccc(C#N)cc3)cc2F)CC1
InChIInChI=1S/C23H26FN5O2/c1-3-28-10-12-29(13-11-28)22-9-6-19(14-21(22)24)17(2)26-27-23(30)16-31-20-7-4-18(15-25)5-8-20/h4-9,14H,3,10-13,16H2,1-2H3,(H,27,30)/p+1/b26-17-
InChIKeyJAIGHFCMPZRJFT-ONUIUJJFSA-O
MW424.50 g/mol
LogP1.34
Rot. Bonds7

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

2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide (PubChem CID 9256841) has the molecular formula C23H27FN5O2+ and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
PubChem CID9256841
Molecular FormulaC23H27FN5O2+
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)COc3ccc(C#N)cc3)cc2F)CC1
InChIInChI=1S/C23H26FN5O2/c1-3-28-10-12-29(13-11-28)22-9-6-19(14-21(22)24)17(2)26-27-23(30)16-31-20-7-4-18(15-25)5-8-20/h4-9,14H,3,10-13,16H2,1-2H3,(H,27,30)/p+1/b26-17-
InChIKeyJAIGHFCMPZRJFT-ONUIUJJFSA-O
XLogP1.34
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.34
H-Bond Donors ≤ 52
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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Related Compounds

2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
CID 9256183
N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]pyridine-2-carboxamide
CID 9015567
N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9179951
2-(4-cyanophenoxy)-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]acetamide
CID 9316462
2-(4-cyanophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 9316629
4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 32657301
2-(4-cyanophenoxy)-N-[(Z)-1-(4-propylphenyl)ethylideneamino]acetamide
CID 9316565
2-(4-cyanophenoxy)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 9256860
2-(4-cyanophenoxy)-N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]acetamide
CID 9316609
N-(butan-2-ylideneamino)-2-(4-cyanophenoxy)acetamide
CID 3686210
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788
2-(4-cyanophenoxy)-N-(pentan-3-ylideneamino)acetamide
CID 4082940

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide (CID 9256841) is 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide is CC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)COc3ccc(C#N)cc3)cc2F)CC1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
The InChIKey is JAIGHFCMPZRJFT-ONUIUJJFSA-O. The full InChI is InChI=1S/C23H26FN5O2/c1-3-28-10-12-29(13-11-28)22-9-6-19(14-21(22)24)17(2)26-27-23(30)16-31-20-7-4-18(15-25)5-8-20/h4-9,14H,3,10-13,16H2,1-2H3,(H,27,30)/p+1/b26-17-.
What are the key properties of 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide?
2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide has a molecular weight of 424.50 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide is sourced from PubChem (CID 9256841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).