N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide

C22H38N6O2 — CID 622133

IUPACN-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)N(CCC#N)C(=O)CN1CCN(CC(=O)N(CCC#N)C(C)(C)C)CC1
InChIInChI=1S/C22H38N6O2/c1-21(2,3)27(11-7-9-23)19(29)17-25-13-15-26(16-14-25)18-20(30)28(12-8-10-24)22(4,5)6/h7-8,11-18H2,1-6H3
InChIKeyLFILNLJUEITRGS-UHFFFAOYSA-N
MW418.59 g/mol
LogP1.69
Rot. Bonds8

About N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide

N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide (PubChem CID 622133) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide
PubChem CID622133
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC NameN-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)N(CCC#N)C(=O)CN1CCN(CC(=O)N(CCC#N)C(C)(C)C)CC1
InChIInChI=1S/C22H38N6O2/c1-21(2,3)27(11-7-9-23)19(29)17-25-13-15-26(16-14-25)18-20(30)28(12-8-10-24)22(4,5)6/h7-8,11-18H2,1-6H3
InChIKeyLFILNLJUEITRGS-UHFFFAOYSA-N
XLogP1.69
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-DI-Tert-butyl-piperazine-2,5-dione
CID 5098792
2-[4-[2-(Diethylamino)acetyl]piperazin-1-yl]propanenitrile
CID 75503220
3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 164626734
4,7-Dipropyl-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-11,12-dione
CID 10519035
3-[7-(2-Cyanoethyl)-11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecan-4-yl]propanenitrile
CID 10664321
3-[8-(2-Cyanoethyl)-13,14-dioxo-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]propanenitrile
CID 10689892
5,8-Dipropyl-1,5,8,12-tetrazabicyclo[10.2.2]hexadecane-13,14-dione
CID 10712077
1,4-Ditert-butylpiperazine-2,3-dione
CID 13541402
1,4,5,5-Tetramethylpiperazin-2-one
CID 18682303
3,3,4,5,5-Pentamethyl-1-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 19433343
1-[2-[Butyl(methyl)amino]-2-methylpropyl]-3,3,4,5,5-pentamethylpiperazin-2-one
CID 21055546
N-[1-[2-cyanopropan-2-yl(methyl)amino]-1-oxopropan-2-yl]-2-[ethyl(methyl)amino]-N-methylpropanamide
CID 54053573

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide (CID 622133) is N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide is CC(C)(C)N(CCC#N)C(=O)CN1CCN(CC(=O)N(CCC#N)C(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide?
The InChIKey is LFILNLJUEITRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2/c1-21(2,3)27(11-7-9-23)19(29)17-25-13-15-26(16-14-25)18-20(30)28(12-8-10-24)22(4,5)6/h7-8,11-18H2,1-6H3.
What are the key properties of N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide?
N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide has a molecular weight of 418.59 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[tert-butyl(2-cyanoethyl)amino]-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 622133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).