N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide

C23H29FN5O2+ — CID 9179951

IUPACN'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)C(=O)Nc3ccc(C)cc3)cc2F)CC1
InChIInChI=1S/C23H28FN5O2/c1-4-28-11-13-29(14-12-28)21-10-7-18(15-20(21)24)17(3)26-27-23(31)22(30)25-19-8-5-16(2)6-9-19/h5-10,15H,4,11-14H2,1-3H3,(H,25,30)(H,27,31)/p+1/b26-17-
InChIKeyBGDDSHRBVMGMBQ-ONUIUJJFSA-O
MW426.52 g/mol
LogP1.34
Rot. Bonds5

About N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide

N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide (PubChem CID 9179951) has the molecular formula C23H29FN5O2+ and a molecular weight of 426.52 g/mol. Its IUPAC name is N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
PubChem CID9179951
Molecular FormulaC23H29FN5O2+
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
SMILESCC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)C(=O)Nc3ccc(C)cc3)cc2F)CC1
InChIInChI=1S/C23H28FN5O2/c1-4-28-11-13-29(14-12-28)21-10-7-18(15-20(21)24)17(3)26-27-23(31)22(30)25-19-8-5-16(2)6-9-19/h5-10,15H,4,11-14H2,1-3H3,(H,25,30)(H,27,31)/p+1/b26-17-
InChIKeyBGDDSHRBVMGMBQ-ONUIUJJFSA-O
XLogP1.34
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

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]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030019
2-(4-cyanophenoxy)-N-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]acetamide
CID 9256841
N'-[(Z)-1-(4-butylphenyl)ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9180162
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
3-fluoro-4-(4-propylpiperazin-4-ium-1-yl)benzoate
CID 28604475
N,N'-bis[1-(4-methylphenyl)ethylideneamino]oxamide
CID 2831844
N'-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-N-(4-methylphenyl)oxamide
CID 9156010
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide?
The IUPAC name of N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide (CID 9179951) is N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide is CC[NH+]1CCN(c2ccc(/C(C)=N\NC(=O)C(=O)Nc3ccc(C)cc3)cc2F)CC1.
What is the InChIKey of N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide?
The InChIKey is BGDDSHRBVMGMBQ-ONUIUJJFSA-O. The full InChI is InChI=1S/C23H28FN5O2/c1-4-28-11-13-29(14-12-28)21-10-7-18(15-20(21)24)17(3)26-27-23(31)22(30)25-19-8-5-16(2)6-9-19/h5-10,15H,4,11-14H2,1-3H3,(H,25,30)(H,27,31)/p+1/b26-17-.
What are the key properties of N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide?
N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide has a molecular weight of 426.52 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[4-(4-ethylpiperazin-4-ium-1-yl)-3-fluorophenyl]ethylideneamino]-N-(4-methylphenyl)oxamide is sourced from PubChem (CID 9179951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).