N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide

C23H27FN4O4 — CID 42390491

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27FN4O4/c24-18-3-5-19(6-4-18)28-12-10-27(11-13-28)9-1-8-25-22(29)23(30)26-15-17-2-7-20-21(14-17)32-16-31-20/h2-7,14H,1,8-13,15-16H2,(H,25,29)(H,26,30)
InChIKeyMGUGRVDMVGQEFW-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.50
Rot. Bonds7

About N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide

N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide (PubChem CID 42390491) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
PubChem CID42390491
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
SMILESO=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27FN4O4/c24-18-3-5-19(6-4-18)28-12-10-27(11-13-28)9-1-8-25-22(29)23(30)26-15-17-2-7-20-21(14-17)32-16-31-20/h2-7,14H,1,8-13,15-16H2,(H,25,29)(H,26,30)
InChIKeyMGUGRVDMVGQEFW-UHFFFAOYSA-N
XLogP1.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390476
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)piperazine;hydrochloride
CID 53329789
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-morpholin-4-ylethyl)oxamide
CID 29401175
N'-(1,3-benzodioxol-5-yl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389792
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide
CID 50757756
N'-cyclopropyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390559
N'-benzyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268601
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 4879686
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide (CID 42390491) is N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide is O=C(NCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The InChIKey is MGUGRVDMVGQEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c24-18-3-5-19(6-4-18)28-12-10-27(11-13-28)9-1-8-25-22(29)23(30)26-15-17-2-7-20-21(14-17)32-16-31-20/h2-7,14H,1,8-13,15-16H2,(H,25,29)(H,26,30).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide?
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide has a molecular weight of 442.49 g/mol, XLogP of 1.50, 7 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-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide is sourced from PubChem (CID 42390491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).