(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide

C21H36N4O2+2 — CID 8774283

IUPAC(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C21H34N4O2/c1-6-7-22-19(26)14-24-8-10-25(11-9-24)18(5)21(27)23-20-16(3)12-15(2)13-17(20)4/h12-13,18H,6-11,14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t18-/m0/s1
InChIKeyJINGNVAVCQKUAF-SFHVURJKSA-P
MW376.55 g/mol
LogP-0.75
Rot. Bonds7

About (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 8774283) has the molecular formula C21H36N4O2+2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID8774283
Molecular FormulaC21H36N4O2+2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C21H34N4O2/c1-6-7-22-19(26)14-24-8-10-25(11-9-24)18(5)21(27)23-20-16(3)12-15(2)13-17(20)4/h12-13,18H,6-11,14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t18-/m0/s1
InChIKeyJINGNVAVCQKUAF-SFHVURJKSA-P
XLogP-0.75
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774209
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 3656753
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8774379
(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8774385
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672
2-propyl-N-(2,4,6-trimethylphenyl)pentanamide
CID 11841490
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide (CID 8774283) is (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide is CCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)CC1.
What is the InChIKey of (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is JINGNVAVCQKUAF-SFHVURJKSA-P. The full InChI is InChI=1S/C21H34N4O2/c1-6-7-22-19(26)14-24-8-10-25(11-9-24)18(5)21(27)23-20-16(3)12-15(2)13-17(20)4/h12-13,18H,6-11,14H2,1-5H3,(H,22,26)(H,23,27)/p+2/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 376.55 g/mol, XLogP of -0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 8774283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).