[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C22H37FN4O2+2 — CID 9133940

IUPAC[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H35FN4O2/c1-16(2)21(17-6-8-18(23)9-7-17)24-14-20(29)27-12-10-26(11-13-27)15-19(28)25-22(3,4)5/h6-9,16,21,24H,10-15H2,1-5H3,(H,25,28)/p+2/t21-/m1/s1
InChIKeyZILZAIURZVZECW-OAQYLSRUSA-P
MW408.56 g/mol
LogP-0.27
Rot. Bonds7

About [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133940) has the molecular formula C22H37FN4O2+2 and a molecular weight of 408.56 g/mol. Its IUPAC name is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133940
Molecular FormulaC22H37FN4O2+2
Molecular Weight408.56 g/mol
Exact Mass408.29
IUPAC Name[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H35FN4O2/c1-16(2)21(17-6-8-18(23)9-7-17)24-14-20(29)27-12-10-26(11-13-27)15-19(28)25-22(3,4)5/h6-9,16,21,24H,10-15H2,1-5H3,(H,25,28)/p+2/t21-/m1/s1
InChIKeyZILZAIURZVZECW-OAQYLSRUSA-P
XLogP-0.27
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923628
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992612
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 9129718
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8834460
[(1R)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8995510
[(1S)-1-(4-cyclohexylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8995508
N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213693
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133831
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8916120
(2-amino-2-oxoethyl)-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133208
[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9133436
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132137

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133940) is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is CC(C)[C@@H]([NH2+]CC(=O)N1CC[NH+](CC(=O)NC(C)(C)C)CC1)c1ccc(F)cc1.
What is the InChIKey of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is ZILZAIURZVZECW-OAQYLSRUSA-P. The full InChI is InChI=1S/C22H35FN4O2/c1-16(2)21(17-6-8-18(23)9-7-17)24-14-20(29)27-12-10-26(11-13-27)15-19(28)25-22(3,4)5/h6-9,16,21,24H,10-15H2,1-5H3,(H,25,28)/p+2/t21-/m1/s1.
What are the key properties of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 408.56 g/mol, XLogP of -0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).