N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C22H25FN4O4 — CID 18578323

IUPACN'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O4/c1-26-8-10-27(11-9-26)18(15-2-4-16(23)5-3-15)13-24-21(28)22(29)25-17-6-7-19-20(12-17)31-14-30-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyXCJOKNRAVYGAPC-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.60
Rot. Bonds5

About N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 18578323) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID18578323
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O4/c1-26-8-10-27(11-9-26)18(15-2-4-16(23)5-3-15)13-24-21(28)22(29)25-17-6-7-19-20(12-17)31-14-30-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyXCJOKNRAVYGAPC-UHFFFAOYSA-N
XLogP1.60
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 18578323) is N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)CC1.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is XCJOKNRAVYGAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-26-8-10-27(11-9-26)18(15-2-4-16(23)5-3-15)13-24-21(28)22(29)25-17-6-7-19-20(12-17)31-14-30-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 428.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 18578323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).