2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid

C18H26N2O11 — CID 3076743

IUPAC2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid
SMILESCCc1nc(C)ccc1OCC(=O)OCCN(C)C.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O3.2C2H2O4/c1-5-12-13(7-6-11(2)15-12)19-10-14(17)18-9-8-16(3)4;2*3-1(4)2(5)6/h6-7H,5,8-10H2,1-4H3;2*(H,3,4)(H,5,6)
InChIKeyZQAHDNFQQHHUAH-UHFFFAOYSA-N
MW446.41 g/mol
LogP-0.25
Rot. Bonds7

About 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid

2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid (PubChem CID 3076743) has the molecular formula C18H26N2O11 and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid
PubChem CID3076743
Molecular FormulaC18H26N2O11
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid
SMILESCCc1nc(C)ccc1OCC(=O)OCCN(C)C.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C14H22N2O3.2C2H2O4/c1-5-12-13(7-6-11(2)15-12)19-10-14(17)18-9-8-16(3)4;2*3-1(4)2(5)6/h6-7H,5,8-10H2,1-4H3;2*(H,3,4)(H,5,6)
InChIKeyZQAHDNFQQHHUAH-UHFFFAOYSA-N
XLogP-0.25
TPSA200.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid?
The IUPAC name of 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid (CID 3076743) is 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid is CCc1nc(C)ccc1OCC(=O)OCCN(C)C.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid?
The InChIKey is ZQAHDNFQQHHUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.2C2H2O4/c1-5-12-13(7-6-11(2)15-12)19-10-14(17)18-9-8-16(3)4;2*3-1(4)2(5)6/h6-7H,5,8-10H2,1-4H3;2*(H,3,4)(H,5,6).
What are the key properties of 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid?
2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid has a molecular weight of 446.41 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetate;oxalic acid is sourced from PubChem (CID 3076743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).