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

C24H42N4O2+2 — CID 8992612

IUPAC[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C24H40N4O2/c1-7-19-8-10-20(11-9-19)23(18(2)3)25-16-22(30)28-14-12-27(13-15-28)17-21(29)26-24(4,5)6/h8-11,18,23,25H,7,12-17H2,1-6H3,(H,26,29)/p+2/t23-/m0/s1
InChIKeyKHCGKKHKRCFQEL-QHCPKHFHSA-P
MW418.63 g/mol
LogP0.15
Rot. Bonds8

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

[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (PubChem CID 8992612) has the molecular formula C24H42N4O2+2 and a molecular weight of 418.63 g/mol. Its IUPAC name is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
PubChem CID8992612
Molecular FormulaC24H42N4O2+2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C24H40N4O2/c1-7-19-8-10-20(11-9-19)23(18(2)3)25-16-22(30)28-14-12-27(13-15-28)17-21(29)26-24(4,5)6/h8-11,18,23,25H,7,12-17H2,1-6H3,(H,26,29)/p+2/t23-/m0/s1
InChIKeyKHCGKKHKRCFQEL-QHCPKHFHSA-P
XLogP0.15
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 50.15
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]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133940
[(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
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8916120
N-tert-butyl-2-[4-[2-[[2-(4-ethylphenoxy)acetyl]-methylamino]acetyl]piperazin-1-ium-1-yl]acetamide
CID 9475238
2-(4-acetylpiperazin-1-ium-1-yl)-N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]acetamide
CID 9276356
N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213693
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8769494
N-tert-butyl-2-[4-[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]acetyl]piperazin-1-yl]acetamide
CID 8992613

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (CID 8992612) is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C(C)C)cc1.
What is the InChIKey of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The InChIKey is KHCGKKHKRCFQEL-QHCPKHFHSA-P. The full InChI is InChI=1S/C24H40N4O2/c1-7-19-8-10-20(11-9-19)23(18(2)3)25-16-22(30)28-14-12-27(13-15-28)17-21(29)26-24(4,5)6/h8-11,18,23,25H,7,12-17H2,1-6H3,(H,26,29)/p+2/t23-/m0/s1.
What are the key properties of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium has a molecular weight of 418.63 g/mol, XLogP of 0.15, 8 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]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 8992612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).