[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium

C24H34ClN3O+2 — CID 8008478

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
SMILESCc1ccc(NC(=O)[C@@H]([NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)c2ccccc2)cc1Cl
InChIInChI=1S/C24H32ClN3O/c1-16-11-12-18(13-20(16)25)27-22(29)21(17-9-7-6-8-10-17)26-19-14-23(2,3)28-24(4,5)15-19/h6-13,19,21,26,28H,14-15H2,1-5H3,(H,27,29)/p+2/t21-/m0/s1
InChIKeyUYZOZODUTSXWQC-NRFANRHFSA-P
MW416.01 g/mol
LogP3.17
Rot. Bonds5

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium (PubChem CID 8008478) has the molecular formula C24H34ClN3O+2 and a molecular weight of 416.01 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
PubChem CID8008478
Molecular FormulaC24H34ClN3O+2
Molecular Weight416.01 g/mol
Exact Mass415.24
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
SMILESCc1ccc(NC(=O)[C@@H]([NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)c2ccccc2)cc1Cl
InChIInChI=1S/C24H32ClN3O/c1-16-11-12-18(13-20(16)25)27-22(29)21(17-9-7-6-8-10-17)26-19-14-23(2,3)28-24(4,5)15-19/h6-13,19,21,26,28H,14-15H2,1-5H3,(H,27,29)/p+2/t21-/m0/s1
InChIKeyUYZOZODUTSXWQC-NRFANRHFSA-P
XLogP3.17
TPSA62.32 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium with MolForge

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[(4R)-3,4-dihydro-2H-chromen-4-yl]azanium
CID 8773845
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
CID 2108164
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053034
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896671
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8964028
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
(2S)-N-(3-chloro-4-methylphenyl)-2-[[(2S)-oxolan-2-yl]methylamino]-2-phenylacetamide
CID 2442322
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
N-(3-chloro-4-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 110438526

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium (CID 8008478) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium is Cc1ccc(NC(=O)[C@@H]([NH2+]C2CC(C)(C)[NH2+]C(C)(C)C2)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
The InChIKey is UYZOZODUTSXWQC-NRFANRHFSA-P. The full InChI is InChI=1S/C24H32ClN3O/c1-16-11-12-18(13-20(16)25)27-22(29)21(17-9-7-6-8-10-17)26-19-14-23(2,3)28-24(4,5)15-19/h6-13,19,21,26,28H,14-15H2,1-5H3,(H,27,29)/p+2/t21-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium has a molecular weight of 416.01 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 8008478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).