2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

C18H29N2O+ — CID 8904622

IUPAC2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C18H28N2O/c1-5-16-8-6-7-15(4)18(16)19-17(21)12-20-10-13(2)9-14(3)11-20/h6-8,13-14H,5,9-12H2,1-4H3,(H,19,21)/p+1/t13-,14+
InChIKeyOHRNAQCRXSLRFU-OKILXGFUSA-O
MW289.44 g/mol
LogP2.06
Rot. Bonds4

About 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 8904622) has the molecular formula C18H29N2O+ and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID8904622
Molecular FormulaC18H29N2O+
Molecular Weight289.44 g/mol
Exact Mass289.23
IUPAC Name2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C18H28N2O/c1-5-16-8-6-7-15(4)18(16)19-17(21)12-20-10-13(2)9-14(3)11-20/h6-8,13-14H,5,9-12H2,1-4H3,(H,19,21)/p+1/t13-,14+
InChIKeyOHRNAQCRXSLRFU-OKILXGFUSA-O
XLogP2.06
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929985
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6951792
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8931075
N-(2,6-dichloro-3-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930472
2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9435957
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929915
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
N-(2,6-dimethylphenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 33004349
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
N-(2-ethyl-6-methylphenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282563
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655625

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 8904622) is 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)C[NH+]1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is OHRNAQCRXSLRFU-OKILXGFUSA-O. The full InChI is InChI=1S/C18H28N2O/c1-5-16-8-6-7-15(4)18(16)19-17(21)12-20-10-13(2)9-14(3)11-20/h6-8,13-14H,5,9-12H2,1-4H3,(H,19,21)/p+1/t13-,14+.
What are the key properties of 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 289.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 8904622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).