N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride

C15H18ClN3O — CID 24761114

IUPACN-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCN(C)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H17N3O.ClH/c1-17(2)14-8-6-13(7-9-14)16-15(19)12-18-10-4-3-5-11-18;/h3-11H,12H2,1-2H3;1H
InChIKeyFRUGKQNEGXXXOC-UHFFFAOYSA-N
MW291.78 g/mol
LogP-1.32
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride

N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 24761114) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID24761114
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCN(C)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIInChI=1S/C15H17N3O.ClH/c1-17(2)14-8-6-13(7-9-14)16-15(19)12-18-10-4-3-5-11-18;/h3-11H,12H2,1-2H3;1H
InChIKeyFRUGKQNEGXXXOC-UHFFFAOYSA-N
XLogP-1.32
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride (CID 24761114) is N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride is CN(C)c1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-].
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is FRUGKQNEGXXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O.ClH/c1-17(2)14-8-6-13(7-9-14)16-15(19)12-18-10-4-3-5-11-18;/h3-11H,12H2,1-2H3;1H.
What are the key properties of N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride?
N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 291.78 g/mol, XLogP of -1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 24761114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).