2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide

C24H40N4O2+2 — CID 11943831

IUPAC2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-5-21-11-6-7-12-22(21)25-23(29)17-26-13-15-27(16-14-26)20(4)24(30)28-18(2)9-8-10-19(28)3/h6-7,11-12,18-20H,5,8-10,13-17H2,1-4H3,(H,25,29)/p+2/t18-,19-,20-/m0/s1
InChIKeyYUHAYSGMYVPDMC-UFYCRDLUSA-P
MW416.61 g/mol
LogP0.15
Rot. Bonds6

About 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 11943831) has the molecular formula C24H40N4O2+2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID11943831
Molecular FormulaC24H40N4O2+2
Molecular Weight416.61 g/mol
Exact Mass416.31
IUPAC Name2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-5-21-11-6-7-12-22(21)25-23(29)17-26-13-15-27(16-14-26)20(4)24(30)28-18(2)9-8-10-19(28)3/h6-7,11-12,18-20H,5,8-10,13-17H2,1-4H3,(H,25,29)/p+2/t18-,19-,20-/m0/s1
InChIKeyYUHAYSGMYVPDMC-UFYCRDLUSA-P
XLogP0.15
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide with MolForge

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Related Compounds

(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9433624
2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9436621
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 11943830
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
N-(2,3-dimethylphenyl)-2-[4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694504
N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434392
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933527

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide (CID 11943831) is 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)CC1.
What is the InChIKey of 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is YUHAYSGMYVPDMC-UFYCRDLUSA-P. The full InChI is InChI=1S/C24H38N4O2/c1-5-21-11-6-7-12-22(21)25-23(29)17-26-13-15-27(16-14-26)20(4)24(30)28-18(2)9-8-10-19(28)3/h6-7,11-12,18-20H,5,8-10,13-17H2,1-4H3,(H,25,29)/p+2/t18-,19-,20-/m0/s1.
What are the key properties of 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 416.61 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 11943831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).