N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide

C13H18Cl2N4O3 — CID 9492186

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H18Cl2N4O3/c1-13(2,3)17-9(20)6-18(4)10(21)7-19-12(22)11(15)8(14)5-16-19/h5H,6-7H2,1-4H3,(H,17,20)
InChIKeyCBISMWAJLQDMIY-UHFFFAOYSA-N
MW349.22 g/mol
LogP0.92
Rot. Bonds4

About N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide

N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide (PubChem CID 9492186) has the molecular formula C13H18Cl2N4O3 and a molecular weight of 349.22 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide
PubChem CID9492186
Molecular FormulaC13H18Cl2N4O3
Molecular Weight349.22 g/mol
Exact Mass348.08
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H18Cl2N4O3/c1-13(2,3)17-9(20)6-18(4)10(21)7-19-12(22)11(15)8(14)5-16-19/h5H,6-7H2,1-4H3,(H,17,20)
InChIKeyCBISMWAJLQDMIY-UHFFFAOYSA-N
XLogP0.92
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide (CID 9492186) is N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide is CN(CC(=O)NC(C)(C)C)C(=O)Cn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide?
The InChIKey is CBISMWAJLQDMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O3/c1-13(2,3)17-9(20)6-18(4)10(21)7-19-12(22)11(15)8(14)5-16-19/h5H,6-7H2,1-4H3,(H,17,20).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide?
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide has a molecular weight of 349.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methylacetamide is sourced from PubChem (CID 9492186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).