N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide

C23H31N2O+ — CID 155101169

IUPACN-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
SMILESCC[N+]1(CC(=O)Nc2c(C)cccc2C)CCCC(c2ccccc2)C1
InChIInChI=1S/C23H30N2O/c1-4-25(15-9-14-21(16-25)20-12-6-5-7-13-20)17-22(26)24-23-18(2)10-8-11-19(23)3/h5-8,10-13,21H,4,9,14-17H2,1-3H3/p+1
InChIKeyONUARAUKHUFPJF-UHFFFAOYSA-O
MW351.51 g/mol
LogP4.66
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide

N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide (PubChem CID 155101169) has the molecular formula C23H31N2O+ and a molecular weight of 351.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
PubChem CID155101169
Molecular FormulaC23H31N2O+
Molecular Weight351.51 g/mol
Exact Mass351.24
IUPAC NameN-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
SMILESCC[N+]1(CC(=O)Nc2c(C)cccc2C)CCCC(c2ccccc2)C1
InChIInChI=1S/C23H30N2O/c1-4-25(15-9-14-21(16-25)20-12-6-5-7-13-20)17-22(26)24-23-18(2)10-8-11-19(23)3/h5-8,10-13,21H,4,9,14-17H2,1-3H3/p+1
InChIKeyONUARAUKHUFPJF-UHFFFAOYSA-O
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
N-[1-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)buta-2,3-dien-2-yl]-2,6-dimethylaniline;molecular hydrogen
CID 176531230
methyl 2-[[2-[1-(2-amino-2-hydroxyethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 155115219
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N,N-dimethylpiperidin-1-ium-3-carboxamide;yttrium
CID 157330294
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,N,1-triethylpiperidin-1-ium-3-carboxamide;yttrium
CID 162138502
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-ethyl-N-propylpiperidin-1-ium-3-carboxamide;yttrium
CID 159634516
2-[3-(2-cyclopentylacetyl)-1-ethylpiperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;yttrium
CID 159372449
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
CID 155615737
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylpyrrolidin-1-ium-1-yl]-N-methylacetamide
CID 155615690

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide (CID 155101169) is N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide is CC[N+]1(CC(=O)Nc2c(C)cccc2C)CCCC(c2ccccc2)C1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is ONUARAUKHUFPJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O/c1-4-25(15-9-14-21(16-25)20-12-6-5-7-13-20)17-22(26)24-23-18(2)10-8-11-19(23)3/h5-8,10-13,21H,4,9,14-17H2,1-3H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 351.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 155101169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).