2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide

C22H29FN4O2+2 — CID 9435923

IUPAC2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1)NCCc1ccccc1
InChIInChI=1S/C22H27FN4O2/c23-19-6-8-20(9-7-19)25-22(29)17-27-14-12-26(13-15-27)16-21(28)24-11-10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,24,28)(H,25,29)/p+2
InChIKeyUNMFQUGYBBEPSX-UHFFFAOYSA-P
MW400.50 g/mol
LogP-1.09
Rot. Bonds8

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

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 9435923) has the molecular formula C22H29FN4O2+2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID9435923
Molecular FormulaC22H29FN4O2+2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1)NCCc1ccccc1
InChIInChI=1S/C22H27FN4O2/c23-19-6-8-20(9-7-19)25-22(29)17-27-14-12-26(13-15-27)16-21(28)24-11-10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,24,28)(H,25,29)/p+2
InChIKeyUNMFQUGYBBEPSX-UHFFFAOYSA-P
XLogP-1.09
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719133
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
N-[2-(4-fluorophenyl)ethyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119562
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
2-(4-fluorophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]acetamide
CID 112993239
2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9223309
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719175
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
N-(2-phenylethyl)-2-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)acetamide
CID 7437027
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide (CID 9435923) is 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide is O=C(C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is UNMFQUGYBBEPSX-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27FN4O2/c23-19-6-8-20(9-7-19)25-22(29)17-27-14-12-26(13-15-27)16-21(28)24-11-10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,24,28)(H,25,29)/p+2.
What are the key properties of 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of -1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 9435923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).