[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium

C25H42N4O2+2 — CID 8916120

IUPAC[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C2CC2)cc1
InChIInChI=1S/C25H40N4O2/c1-19(2)21-8-6-20(7-9-21)16-29(22-10-11-22)18-24(31)28-14-12-27(13-15-28)17-23(30)26-25(3,4)5/h6-9,19,22H,10-18H2,1-5H3,(H,26,30)/p+2
InChIKeyXZFYOWSJFJQGSM-UHFFFAOYSA-P
MW430.64 g/mol
LogP-0.00
Rot. Bonds8

About [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium

[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 8916120) has the molecular formula C25H42N4O2+2 and a molecular weight of 430.64 g/mol. Its IUPAC name is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID8916120
Molecular FormulaC25H42N4O2+2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C2CC2)cc1
InChIInChI=1S/C25H40N4O2/c1-19(2)21-8-6-20(7-9-21)16-29(22-10-11-22)18-24(31)28-14-12-27(13-15-28)17-23(30)26-25(3,4)5/h6-9,19,22H,10-18H2,1-5H3,(H,26,30)/p+2
InChIKeyXZFYOWSJFJQGSM-UHFFFAOYSA-P
XLogP-0.00
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 5-0.00
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
N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213693
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992612
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133940
N-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-N,4-dimethylbenzamide
CID 9475186
methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595666
N-tert-butyl-2-[4-[2-[[2-(4-ethylphenoxy)acetyl]-methylamino]acetyl]piperazin-1-ium-1-yl]acetamide
CID 9475238
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906548
cyclopropyl-[2-(2-methoxyanilino)-2-oxoethyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 8915560
cyclopropyl-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 8915976
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300692
N-tert-butyl-2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
CID 9379476

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium (CID 8916120) is [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](CC(=O)N2CC[NH+](CC(=O)NC(C)(C)C)CC2)C2CC2)cc1.
What is the InChIKey of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is XZFYOWSJFJQGSM-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H40N4O2/c1-19(2)21-8-6-20(7-9-21)16-29(22-10-11-22)18-24(31)28-14-12-27(13-15-28)17-23(30)26-25(3,4)5/h6-9,19,22H,10-18H2,1-5H3,(H,26,30)/p+2.
What are the key properties of [2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium?
[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 430.64 g/mol, XLogP of -0.00, 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]-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 8916120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).