N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide

C20H33N2O2+ — CID 9472886

IUPACN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)NCCC[NH+]2CCCC[C@@H]2C)c(C)c1
InChIInChI=1S/C20H32N2O2/c1-15-12-16(2)20(17(3)13-15)24-14-19(23)21-9-7-11-22-10-6-5-8-18(22)4/h12-13,18H,5-11,14H2,1-4H3,(H,21,23)/p+1/t18-/m0/s1
InChIKeyGRNOZSYYMVEFCW-SFHVURJKSA-O
MW333.50 g/mol
LogP1.95
Rot. Bonds7

About N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide (PubChem CID 9472886) has the molecular formula C20H33N2O2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide
PubChem CID9472886
Molecular FormulaC20H33N2O2+
Molecular Weight333.50 g/mol
Exact Mass333.25
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)NCCC[NH+]2CCCC[C@@H]2C)c(C)c1
InChIInChI=1S/C20H32N2O2/c1-15-12-16(2)20(17(3)13-15)24-14-19(23)21-9-7-11-22-10-6-5-8-18(22)4/h12-13,18H,5-11,14H2,1-4H3,(H,21,23)/p+1/t18-/m0/s1
InChIKeyGRNOZSYYMVEFCW-SFHVURJKSA-O
XLogP1.95
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 9472887
3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
CID 9472866
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]acetamide
CID 11944464
N-cycloheptyl-2-(2,4,6-trimethylphenoxy)acetamide
CID 9218083
N-(3-anilinopropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 56586633
N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152
N-[(1R,2R)-2-methylcyclohexyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 9404813
3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
2-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-ium-1-yl)propyl]quinoline-4-carboxamide
CID 4519108
2-hydroxy-4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]butanoic acid
CID 107831855
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 7860463
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9472669

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide (CID 9472886) is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide is Cc1cc(C)c(OCC(=O)NCCC[NH+]2CCCC[C@@H]2C)c(C)c1.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide?
The InChIKey is GRNOZSYYMVEFCW-SFHVURJKSA-O. The full InChI is InChI=1S/C20H32N2O2/c1-15-12-16(2)20(17(3)13-15)24-14-19(23)21-9-7-11-22-10-6-5-8-18(22)4/h12-13,18H,5-11,14H2,1-4H3,(H,21,23)/p+1/t18-/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide?
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide has a molecular weight of 333.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-(2,4,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 9472886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).