2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid

C14H21N3O3 — CID 104669910

IUPAC2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cc(C)nnc1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-5-14(6-2,13(19)20)8-15-12(18)11-7-9(3)16-17-10(11)4/h7H,5-6,8H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyBAOBNPQFWPYUEQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.71
Rot. Bonds6

About 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 104669910) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID104669910
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cc(C)nnc1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-5-14(6-2,13(19)20)8-15-12(18)11-7-9(3)16-17-10(11)4/h7H,5-6,8H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyBAOBNPQFWPYUEQ-UHFFFAOYSA-N
XLogP1.71
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[[(2-methylpyridine-3-carbonyl)amino]methyl]butanoic acid
CID 115429550
2-ethyl-2-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]butanoic acid
CID 82826947
N-(5-chloro-2,2-dimethylpentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 114149529
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 113434978
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 113439190
2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113352909
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 112548491
N-(2-aminobutyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104671449
2-[[(2-bromo-4-chlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 107986918
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473920
2-[[(2,4-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429513
N-(3-amino-2-hydroxy-3-oxopropyl)-3,6-dimethylpyridazine-4-carboxamide
CID 114152443

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 104669910) is 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1cc(C)nnc1C)C(=O)O.
What is the InChIKey of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is BAOBNPQFWPYUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-14(6-2,13(19)20)8-15-12(18)11-7-9(3)16-17-10(11)4/h7H,5-6,8H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 104669910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).