N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide

C22H27FN4O4 — CID 42268704

IUPACN'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H27FN4O4/c1-30-19-8-5-17(15-20(19)31-2)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)18-6-3-16(23)4-7-18/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyXHZQGQKCINHCDU-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.72
Rot. Bonds7

About N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide

N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide (PubChem CID 42268704) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
PubChem CID42268704
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC NameN'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H27FN4O4/c1-30-19-8-5-17(15-20(19)31-2)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)18-6-3-16(23)4-7-18/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyXHZQGQKCINHCDU-UHFFFAOYSA-N
XLogP1.72
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268515
N'-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268330
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 42268631
N'-(3,4-dimethoxyphenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891849
N'-[(2,4-dimethoxyphenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 167925450
2-(2,5-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 78869416
N'-(3-chloro-4-methylphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268579
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(4-methylphenyl)oxamide
CID 42390454
N'-(3,4-dimethoxyphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892103
N'-(3,4-dimethoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891687
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108506267

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide (CID 42268704) is N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide is COc1ccc(NC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
The InChIKey is XHZQGQKCINHCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-30-19-8-5-17(15-20(19)31-2)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)18-6-3-16(23)4-7-18/h3-8,15H,9-14H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide?
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide has a molecular weight of 430.48 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 42268704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).