[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium

C20H32N3O2+ — CID 11929434

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)N2[C@@H](C)CCC[C@@H]2C)c1C
InChIInChI=1S/C20H31N3O2/c1-14-8-6-11-18(17(14)4)21-19(24)12-22(5)13-20(25)23-15(2)9-7-10-16(23)3/h6,8,11,15-16H,7,9-10,12-13H2,1-5H3,(H,21,24)/p+1/t15-,16-/m0/s1
InChIKeyOONPTVNUQWGBSV-HOTGVXAUSA-O
MW346.50 g/mol
LogP1.55
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium

[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium (PubChem CID 11929434) has the molecular formula C20H32N3O2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
PubChem CID11929434
Molecular FormulaC20H32N3O2+
Molecular Weight346.50 g/mol
Exact Mass346.25
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)N2[C@@H](C)CCC[C@@H]2C)c1C
InChIInChI=1S/C20H31N3O2/c1-14-8-6-11-18(17(14)4)21-19(24)12-22(5)13-20(25)23-15(2)9-7-10-16(23)3/h6,8,11,15-16H,7,9-10,12-13H2,1-5H3,(H,21,24)/p+1/t15-,16-/m0/s1
InChIKeyOONPTVNUQWGBSV-HOTGVXAUSA-O
XLogP1.55
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 9288048
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8552428
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 11938623
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
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9287773
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287692
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8553468
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8710007
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287839
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium (CID 11929434) is [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium is Cc1cccc(NC(=O)C[NH+](C)CC(=O)N2[C@@H](C)CCC[C@@H]2C)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
The InChIKey is OONPTVNUQWGBSV-HOTGVXAUSA-O. The full InChI is InChI=1S/C20H31N3O2/c1-14-8-6-11-18(17(14)4)21-19(24)12-22(5)13-20(25)23-15(2)9-7-10-16(23)3/h6,8,11,15-16H,7,9-10,12-13H2,1-5H3,(H,21,24)/p+1/t15-,16-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium?
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium has a molecular weight of 346.50 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 11929434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).