2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

C20H31FN4O3+2 — CID 8690487

IUPAC2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESC[C@H]1CN(C(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)C[C@H](C)O1
InChIInChI=1S/C20H29FN4O3/c1-15-11-25(12-16(2)28-15)20(27)14-24-8-6-23(7-9-24)13-19(26)22-18-5-3-4-17(21)10-18/h3-5,10,15-16H,6-9,11-14H2,1-2H3,(H,22,26)/p+2/t15-,16-/m0/s1
InChIKeyPCQYJPMZZQVWKN-HOTGVXAUSA-P
MW394.49 g/mol
LogP-1.82
Rot. Bonds5

About 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 8690487) has the molecular formula C20H31FN4O3+2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID8690487
Molecular FormulaC20H31FN4O3+2
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Name2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESC[C@H]1CN(C(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)C[C@H](C)O1
InChIInChI=1S/C20H29FN4O3/c1-15-11-25(12-16(2)28-15)20(27)14-24-8-6-23(7-9-24)13-19(26)22-18-5-3-4-17(21)10-18/h3-5,10,15-16H,6-9,11-14H2,1-2H3,(H,22,26)/p+2/t15-,16-/m0/s1
InChIKeyPCQYJPMZZQVWKN-HOTGVXAUSA-P
XLogP-1.82
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
2-(aminomethyl)-N-(3-fluorophenyl)-6-methylmorpholine-4-carboxamide
CID 102938478
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9433624
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804490
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
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (CID 8690487) is 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is C[C@H]1CN(C(=O)C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)C[C@H](C)O1.
What is the InChIKey of 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is PCQYJPMZZQVWKN-HOTGVXAUSA-P. The full InChI is InChI=1S/C20H29FN4O3/c1-15-11-25(12-16(2)28-15)20(27)14-24-8-6-23(7-9-24)13-19(26)22-18-5-3-4-17(21)10-18/h3-5,10,15-16H,6-9,11-14H2,1-2H3,(H,22,26)/p+2/t15-,16-/m0/s1.
What are the key properties of 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 394.49 g/mol, XLogP of -1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8690487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).