[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium

C21H34N3O3+ — CID 11935738

IUPAC[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C21H33N3O3/c1-6-23(14-20(25)22-18-10-12-19(27-5)13-11-18)17(4)21(26)24-15(2)8-7-9-16(24)3/h10-13,15-17H,6-9,14H2,1-5H3,(H,22,25)/p+1/t15-,16+,17-/m0/s1
InChIKeyFPKGTBVCQCTNLW-BBWFWOEESA-O
MW376.52 g/mol
LogP1.72
Rot. Bonds7

About [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium

[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium (PubChem CID 11935738) has the molecular formula C21H34N3O3+ and a molecular weight of 376.52 g/mol. Its IUPAC name is [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium
PubChem CID11935738
Molecular FormulaC21H34N3O3+
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC Name[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(=O)N1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C21H33N3O3/c1-6-23(14-20(25)22-18-10-12-19(27-5)13-11-18)17(4)21(26)24-15(2)8-7-9-16(24)3/h10-13,15-17H,6-9,14H2,1-5H3,(H,22,25)/p+1/t15-,16+,17-/m0/s1
InChIKeyFPKGTBVCQCTNLW-BBWFWOEESA-O
XLogP1.72
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethylazanium
CID 11933173
[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9026853
ethyl-[2-(4-methoxyanilino)-2-oxoethyl]-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 11935746
2-[[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethylamino]-N-(4-methoxyphenyl)acetamide
CID 11935742
ethyl-[2-(4-methoxyanilino)-2-oxoethyl]-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]azanium
CID 9026866
ethyl-[2-(4-methoxyanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9027123
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11933678
[2-(4-acetamidoanilino)-2-oxoethyl]-[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl]-ethylazanium
CID 8779683
1-(2,6-dimethylpiperidin-1-yl)-3-(4-methoxyphenyl)urea
CID 47139552
2-[[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366251
[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222635
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
CID 9287008

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The IUPAC name of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium (CID 11935738) is [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium is CC[NH+](CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(=O)N1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
The InChIKey is FPKGTBVCQCTNLW-BBWFWOEESA-O. The full InChI is InChI=1S/C21H33N3O3/c1-6-23(14-20(25)22-18-10-12-19(27-5)13-11-18)17(4)21(26)24-15(2)8-7-9-16(24)3/h10-13,15-17H,6-9,14H2,1-5H3,(H,22,25)/p+1/t15-,16+,17-/m0/s1.
What are the key properties of [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium?
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium has a molecular weight of 376.52 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 11935738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).