N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide

C22H30N3O+ — CID 155615737

IUPACN-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
SMILESCC[N+]1(CC(=O)Nc2c(C)cccc2C)CCC(c2ccccn2)CC1
InChIInChI=1S/C22H29N3O/c1-4-25(14-11-19(12-15-25)20-10-5-6-13-23-20)16-21(26)24-22-17(2)8-7-9-18(22)3/h5-10,13,19H,4,11-12,14-16H2,1-3H3/p+1
InChIKeyUAIOAFZSWRQAOB-UHFFFAOYSA-O
MW352.50 g/mol
LogP4.05
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide

N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide (PubChem CID 155615737) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
PubChem CID155615737
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC NameN-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide
SMILESCC[N+]1(CC(=O)Nc2c(C)cccc2C)CCC(c2ccccn2)CC1
InChIInChI=1S/C22H29N3O/c1-4-25(14-11-19(12-15-25)20-10-5-6-13-23-20)16-21(26)24-22-17(2)8-7-9-18(22)3/h5-10,13,19H,4,11-12,14-16H2,1-3H3/p+1
InChIKeyUAIOAFZSWRQAOB-UHFFFAOYSA-O
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169
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
2-[1-[2-(dimethylamino)-2-oxoethyl]-4-phenylazepan-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 155615652
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
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpiperidin-1-ium-1-yl]acetamide
CID 155615700
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
CID 87461534
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpiperidin-1-ium-1-yl)acetamide;yttrium
CID 160918979

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide (CID 155615737) is N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide is CC[N+]1(CC(=O)Nc2c(C)cccc2C)CCC(c2ccccn2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is UAIOAFZSWRQAOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O/c1-4-25(14-11-19(12-15-25)20-10-5-6-13-23-20)16-21(26)24-22-17(2)8-7-9-18(22)3/h5-10,13,19H,4,11-12,14-16H2,1-3H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 352.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(1-ethyl-4-pyridin-2-ylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 155615737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).