N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide

C21H31FN4O4 — CID 9475282

IUPACN-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide
SMILESCN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)23-18(27)13-25-9-11-26(12-10-25)19(28)14-24(4)20(29)15-30-17-7-5-16(22)6-8-17/h5-8H,9-15H2,1-4H3,(H,23,27)
InChIKeyXVIPSIDULUOWSJ-UHFFFAOYSA-N
MW422.50 g/mol
LogP0.72
Rot. Bonds7

About N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide (PubChem CID 9475282) has the molecular formula C21H31FN4O4 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide
PubChem CID9475282
Molecular FormulaC21H31FN4O4
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC NameN-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide
SMILESCN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)23-18(27)13-25-9-11-26(12-10-25)19(28)14-24(4)20(29)15-30-17-7-5-16(22)6-8-17/h5-8H,9-15H2,1-4H3,(H,23,27)
InChIKeyXVIPSIDULUOWSJ-UHFFFAOYSA-N
XLogP0.72
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[4-[2-(4-phenylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 8505748
N-tert-butyl-2-[4-[2-[[2-(4-ethylphenoxy)acetyl]-methylamino]acetyl]piperazin-1-ium-1-yl]acetamide
CID 9475238
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]acetamide
CID 78877421
2-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021981
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
methyl 2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetate
CID 43406909
2-(4-fluorophenoxy)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 110932543
N-tert-butyl-2-[4-(2-naphthalen-2-yloxyacetyl)-1,4-diazepan-1-yl]acetamide
CID 9078788
2-[4-[2-(4-acetylphenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022019
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 78896792
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78877474
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 78877327

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide (CID 9475282) is N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide is CN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)C(=O)COc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide?
The InChIKey is XVIPSIDULUOWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O4/c1-21(2,3)23-18(27)13-25-9-11-26(12-10-25)19(28)14-24(4)20(29)15-30-17-7-5-16(22)6-8-17/h5-8H,9-15H2,1-4H3,(H,23,27).
What are the key properties of N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 9475282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).