2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride

C16H20ClN3O — CID 24747018

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride
SMILESCc1cccc(NC(=O)C[n+]2ccc(N(C)C)cc2)c1.[Cl-]
InChIInChI=1S/C16H19N3O.ClH/c1-13-5-4-6-14(11-13)17-16(20)12-19-9-7-15(8-10-19)18(2)3;/h4-11H,12H2,1-3H3;1H
InChIKeyRSZAFAHGVDAJSL-UHFFFAOYSA-N
MW305.81 g/mol
LogP-1.01
Rot. Bonds4

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride (PubChem CID 24747018) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride
PubChem CID24747018
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride
SMILESCc1cccc(NC(=O)C[n+]2ccc(N(C)C)cc2)c1.[Cl-]
InChIInChI=1S/C16H19N3O.ClH/c1-13-5-4-6-14(11-13)17-16(20)12-19-9-7-15(8-10-19)18(2)3;/h4-11H,12H2,1-3H3;1H
InChIKeyRSZAFAHGVDAJSL-UHFFFAOYSA-N
XLogP-1.01
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 5-1.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride (CID 24747018) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride is Cc1cccc(NC(=O)C[n+]2ccc(N(C)C)cc2)c1.[Cl-].
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride?
The InChIKey is RSZAFAHGVDAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.ClH/c1-13-5-4-6-14(11-13)17-16(20)12-19-9-7-15(8-10-19)18(2)3;/h4-11H,12H2,1-3H3;1H.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylphenyl)acetamide chloride has a molecular weight of 305.81 g/mol, XLogP of -1.01, 4 rotatable bonds, 1 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-(3-methylphenyl)acetamide chloride is sourced from PubChem (CID 24747018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).