2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide

C21H22N3O+ — CID 3165547

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide
SMILESCN(C)c1cc[n+](CC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H22N3O/c1-22(2)18-13-15-23(16-14-18)17-21(25)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/q+1
InChIKeyJNTNYGUMTXUATO-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide (PubChem CID 3165547) has the molecular formula C21H22N3O+ and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide
PubChem CID3165547
Molecular FormulaC21H22N3O+
Molecular Weight332.43 g/mol
Exact Mass332.18
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide
SMILESCN(C)c1cc[n+](CC(=O)N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H22N3O/c1-22(2)18-13-15-23(16-14-18)17-21(25)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/q+1
InChIKeyJNTNYGUMTXUATO-UHFFFAOYSA-N
XLogP3.40
TPSA27.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N,N-diphenylpyridin-1-ium-1-carboxamide
CID 5230750
2-chloro-N-[4-(dimethylamino)phenyl]-N-phenylacetamide
CID 70059360
N-phenyl-N-propan-2-yl-2-pyridin-1-ium-1-ylacetamide
CID 3657439
2-(4-methylpyridin-1-ium-1-yl)-N-phenyl-N-propan-2-ylacetamide chloride
CID 2874909
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
N,N-dimethylaniline;methanol
CID 143205399
N,N-dimethylaniline
CID 70392672
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
4-(dimethylamino)-N-(3-fluorophenyl)-N-phenylpyridin-1-ium-1-carboxamide
CID 66911230
CID 69241188
CID 69241188
N,N-dimethylaniline;mercury
CID 158660084
N,N-dimethylaniline;hydrofluoride
CID 160775229

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide (CID 3165547) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide is CN(C)c1cc[n+](CC(=O)N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide?
The InChIKey is JNTNYGUMTXUATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O/c1-22(2)18-13-15-23(16-14-18)17-21(25)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3/q+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide has a molecular weight of 332.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide is sourced from PubChem (CID 3165547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).