2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride

C17H22ClN3O2 — CID 12004718

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride
SMILESCCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C17H21N3O2.ClH/c1-4-22-16-7-5-14(6-8-16)18-17(21)13-20-11-9-15(10-12-20)19(2)3;/h5-12H,4,13H2,1-3H3;1H
InChIKeyZXRKUEVNTLSBSG-UHFFFAOYSA-N
MW335.84 g/mol
LogP-0.92
Rot. Bonds6

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride (PubChem CID 12004718) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride
PubChem CID12004718
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride
SMILESCCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1.[Cl-]
InChIInChI=1S/C17H21N3O2.ClH/c1-4-22-16-7-5-14(6-8-16)18-17(21)13-20-11-9-15(10-12-20)19(2)3;/h5-12H,4,13H2,1-3H3;1H
InChIKeyZXRKUEVNTLSBSG-UHFFFAOYSA-N
XLogP-0.92
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride (CID 12004718) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride is CCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1.[Cl-].
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride?
The InChIKey is ZXRKUEVNTLSBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.ClH/c1-4-22-16-7-5-14(6-8-16)18-17(21)13-20-11-9-15(10-12-20)19(2)3;/h5-12H,4,13H2,1-3H3;1H.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride has a molecular weight of 335.84 g/mol, XLogP of -0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide chloride is sourced from PubChem (CID 12004718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).