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

C23H40N4O2+2 — CID 9129718

IUPAC[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)CC1
InChIInChI=1S/C23H38N4O2/c1-17(2)22(18-7-9-19(10-8-18)23(3,4)5)25-15-21(29)27-13-11-26(12-14-27)16-20(28)24-6/h7-10,17,22,25H,11-16H2,1-6H3,(H,24,28)/p+2/t22-/m1/s1
InChIKeyATRWGVWOYOGXQD-JOCHJYFZSA-P
MW404.60 g/mol
LogP-0.28
Rot. Bonds7

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

[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 9129718) has the molecular formula C23H40N4O2+2 and a molecular weight of 404.60 g/mol. Its IUPAC name is [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID9129718
Molecular FormulaC23H40N4O2+2
Molecular Weight404.60 g/mol
Exact Mass404.31
IUPAC Name[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)CC1
InChIInChI=1S/C23H38N4O2/c1-17(2)22(18-7-9-19(10-8-18)23(3,4)5)25-15-21(29)27-13-11-26(12-14-27)16-20(28)24-6/h7-10,17,22,25H,11-16H2,1-6H3,(H,24,28)/p+2/t22-/m1/s1
InChIKeyATRWGVWOYOGXQD-JOCHJYFZSA-P
XLogP-0.28
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(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
[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]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133940
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992612
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 9129754
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8769494
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]azanium
CID 9129818
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]azanium
CID 9129569
methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595666

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 9129718) is [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is CNC(=O)C[NH+]1CCN(C(=O)C[NH2+][C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)CC1.
What is the InChIKey of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is ATRWGVWOYOGXQD-JOCHJYFZSA-P. The full InChI is InChI=1S/C23H38N4O2/c1-17(2)22(18-7-9-19(10-8-18)23(3,4)5)25-15-21(29)27-13-11-26(12-14-27)16-20(28)24-6/h7-10,17,22,25H,11-16H2,1-6H3,(H,24,28)/p+2/t22-/m1/s1.
What are the key properties of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 404.60 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 9129718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).