6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide

C21H28N3O2+ — CID 20559997

IUPAC6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(CCc2ccccc2NC(C)=O)[n+](C)c1
InChIInChI=1S/C21H27N3O2/c1-5-24(6-2)21(26)18-12-14-19(23(4)15-18)13-11-17-9-7-8-10-20(17)22-16(3)25/h7-10,12,14-15H,5-6,11,13H2,1-4H3/p+1
InChIKeyGFRKNBLIGNKTMI-UHFFFAOYSA-O
MW354.47 g/mol
LogP2.74
Rot. Bonds7

About 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide

6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide (PubChem CID 20559997) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide
PubChem CID20559997
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc(CCc2ccccc2NC(C)=O)[n+](C)c1
InChIInChI=1S/C21H27N3O2/c1-5-24(6-2)21(26)18-12-14-19(23(4)15-18)13-11-17-9-7-8-10-20(17)22-16(3)25/h7-10,12,14-15H,5-6,11,13H2,1-4H3/p+1
InChIKeyGFRKNBLIGNKTMI-UHFFFAOYSA-O
XLogP2.74
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.74
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 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide (CID 20559997) is 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide is CCN(CC)C(=O)c1ccc(CCc2ccccc2NC(C)=O)[n+](C)c1.
What is the InChIKey of 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide?
The InChIKey is GFRKNBLIGNKTMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-5-24(6-2)21(26)18-12-14-19(23(4)15-18)13-11-17-9-7-8-10-20(17)22-16(3)25/h7-10,12,14-15H,5-6,11,13H2,1-4H3/p+1.
What are the key properties of 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide?
6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide has a molecular weight of 354.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-acetamidophenyl)ethyl]-N,N-diethyl-1-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20559997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).