N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C23H33FN4O2 — CID 18578292

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H33FN4O2/c1-27-13-15-28(16-14-27)21(19-7-9-20(24)10-8-19)17-26-23(30)22(29)25-12-11-18-5-3-2-4-6-18/h5,7-10,21H,2-4,6,11-17H2,1H3,(H,25,29)(H,26,30)
InChIKeyZLBKTRNRCVAXTD-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.24
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 18578292) has the molecular formula C23H33FN4O2 and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID18578292
Molecular FormulaC23H33FN4O2
Molecular Weight416.54 g/mol
Exact Mass416.26
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H33FN4O2/c1-27-13-15-28(16-14-27)21(19-7-9-20(24)10-8-19)17-26-23(30)22(29)25-12-11-18-5-3-2-4-6-18/h5,7-10,21H,2-4,6,11-17H2,1H3,(H,25,29)(H,26,30)
InChIKeyZLBKTRNRCVAXTD-UHFFFAOYSA-N
XLogP2.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 18578292) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CN1CCN(C(CNC(=O)C(=O)NCCC2=CCCCC2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is ZLBKTRNRCVAXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2/c1-27-13-15-28(16-14-27)21(19-7-9-20(24)10-8-19)17-26-23(30)22(29)25-12-11-18-5-3-2-4-6-18/h5,7-10,21H,2-4,6,11-17H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 416.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 18578292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).