2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide

C19H31FN4O2+2 — CID 8691027

IUPAC2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C19H29FN4O2/c1-2-3-4-8-21-18(25)14-23-9-11-24(12-10-23)15-19(26)22-17-7-5-6-16(20)13-17/h5-7,13H,2-4,8-12,14-15H2,1H3,(H,21,25)(H,22,26)/p+2
InChIKeyWDWABEZCLCIASM-UHFFFAOYSA-P
MW366.48 g/mol
LogP-1.15
Rot. Bonds9

About 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide (PubChem CID 8691027) has the molecular formula C19H31FN4O2+2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
PubChem CID8691027
Molecular FormulaC19H31FN4O2+2
Molecular Weight366.48 g/mol
Exact Mass366.24
IUPAC Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C19H29FN4O2/c1-2-3-4-8-21-18(25)14-23-9-11-24(12-10-23)15-19(26)22-17-7-5-6-16(20)13-17/h5-7,13H,2-4,8-12,14-15H2,1H3,(H,21,25)(H,22,26)/p+2
InChIKeyWDWABEZCLCIASM-UHFFFAOYSA-P
XLogP-1.15
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9044697
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
N-(3-fluorophenyl)-2-(octylamino)acetamide
CID 78914397
1-N'-(3-fluorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979827
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide
CID 111150888
2-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690589
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
CID 9225296

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide?
The IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide (CID 8691027) is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide.
What is the SMILES notation for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide?
The canonical SMILES for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide is CCCCCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide?
The InChIKey is WDWABEZCLCIASM-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H29FN4O2/c1-2-3-4-8-21-18(25)14-23-9-11-24(12-10-23)15-19(26)22-17-7-5-6-16(20)13-17/h5-7,13H,2-4,8-12,14-15H2,1H3,(H,21,25)(H,22,26)/p+2.
What are the key properties of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide?
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide has a molecular weight of 366.48 g/mol, XLogP of -1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide is sourced from PubChem (CID 8691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).