3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid

C13H18ClN3O3 — CID 61452600

IUPAC3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid
SMILESCCN(CC)C(=O)CN(C)c1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C13H18ClN3O3/c1-4-17(5-2)11(18)8-16(3)10-7-6-9(14)12(15-10)13(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyKXMGAUGYYYMBOT-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.74
Rot. Bonds6

About 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid

3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid (PubChem CID 61452600) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid
PubChem CID61452600
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid
SMILESCCN(CC)C(=O)CN(C)c1ccc(Cl)c(C(=O)O)n1
InChIInChI=1S/C13H18ClN3O3/c1-4-17(5-2)11(18)8-16(3)10-7-6-9(14)12(15-10)13(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyKXMGAUGYYYMBOT-UHFFFAOYSA-N
XLogP1.74
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid (CID 61452600) is 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid is CCN(CC)C(=O)CN(C)c1ccc(Cl)c(C(=O)O)n1.
What is the InChIKey of 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid?
The InChIKey is KXMGAUGYYYMBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-4-17(5-2)11(18)8-16(3)10-7-6-9(14)12(15-10)13(19)20/h6-7H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid?
3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid has a molecular weight of 299.76 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[2-(diethylamino)-2-oxoethyl]-methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 61452600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).