[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium

C19H29ClN3O2+ — CID 9036594

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H28ClN3O2/c1-13-8-7-9-14(2)23(13)19(25)15(3)22(4)12-18(24)21-17-11-6-5-10-16(17)20/h5-6,10-11,13-15H,7-9,12H2,1-4H3,(H,21,24)/p+1/t13-,14+,15-/m1/s1
InChIKeyKOKWMYDUWADOSV-QLFBSQMISA-O
MW366.91 g/mol
LogP1.97
Rot. Bonds5

About [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium (PubChem CID 9036594) has the molecular formula C19H29ClN3O2+ and a molecular weight of 366.91 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
PubChem CID9036594
Molecular FormulaC19H29ClN3O2+
Molecular Weight366.91 g/mol
Exact Mass366.19
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H28ClN3O2/c1-13-8-7-9-14(2)23(13)19(25)15(3)22(4)12-18(24)21-17-11-6-5-10-16(17)20/h5-6,10-11,13-15H,7-9,12H2,1-4H3,(H,21,24)/p+1/t13-,14+,15-/m1/s1
InChIKeyKOKWMYDUWADOSV-QLFBSQMISA-O
XLogP1.97
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl]-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
CID 9287008
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9036627
(2S,6S)-N-(2-chlorophenyl)-2,6-dimethylpiperidine-1-carboxamide
CID 41097747
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium
CID 8767382
N-(2-chlorophenyl)-2-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8799798
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
CID 2689165
[(2R)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 9036580
[2-(4-acetamidoanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethylazanium
CID 11933173
1-(2-chlorophenyl)-3-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 129368276
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylazanium
CID 8843041
[2-(2-chloroanilino)-2-oxoethyl]-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
CID 8842566
N-(2,6-dichlorophenyl)-2-[[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]acetamide
CID 9287009

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium (CID 9036594) is [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+](C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is KOKWMYDUWADOSV-QLFBSQMISA-O. The full InChI is InChI=1S/C19H28ClN3O2/c1-13-8-7-9-14(2)23(13)19(25)15(3)22(4)12-18(24)21-17-11-6-5-10-16(17)20/h5-6,10-11,13-15H,7-9,12H2,1-4H3,(H,21,24)/p+1/t13-,14+,15-/m1/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 366.91 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9036594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).