N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide

C17H24N3O+ — CID 155692487

IUPACN-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide
SMILESCCCn1c(C)cc[n+]1CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H23N3O/c1-5-10-20-15(4)9-11-19(20)12-16(21)18-17-13(2)7-6-8-14(17)3/h6-9,11H,5,10,12H2,1-4H3/p+1
InChIKeySSAGXPJILJIFMK-UHFFFAOYSA-O
MW286.40 g/mol
LogP2.75
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide

N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide (PubChem CID 155692487) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide
PubChem CID155692487
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC NameN-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide
SMILESCCCn1c(C)cc[n+]1CC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H23N3O/c1-5-10-20-15(4)9-11-19(20)12-16(21)18-17-13(2)7-6-8-14(17)3/h6-9,11H,5,10,12H2,1-4H3/p+1
InChIKeySSAGXPJILJIFMK-UHFFFAOYSA-O
XLogP2.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
CID 158305612
N-(2,6-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958731
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dimethylphenyl)-3-(propylamino)propanamide
CID 59981693
N'-(2,6-dimethylphenyl)-N-propylbutanediamide
CID 71979821
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide
CID 155615257
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
N-(2,6-dimethylphenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 33004349
CID 89442401
CID 89442401

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide (CID 155692487) is N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide is CCCn1c(C)cc[n+]1CC(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide?
The InChIKey is SSAGXPJILJIFMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O/c1-5-10-20-15(4)9-11-19(20)12-16(21)18-17-13(2)7-6-8-14(17)3/h6-9,11H,5,10,12H2,1-4H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide?
N-(2,6-dimethylphenyl)-2-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide has a molecular weight of 286.40 g/mol, XLogP of 2.75, 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-(3-methyl-2-propylpyrazol-1-ium-1-yl)acetamide is sourced from PubChem (CID 155692487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).