1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone

C13H18Cl2N2O — CID 134466407

IUPAC1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone
SMILESCN(CC(=O)c1c(Cl)cncc1Cl)CC(C)(C)C
InChIInChI=1S/C13H18Cl2N2O/c1-13(2,3)8-17(4)7-11(18)12-9(14)5-16-6-10(12)15/h5-6H,7-8H2,1-4H3
InChIKeyWTUAIUMKKSYUCT-UHFFFAOYSA-N
MW289.21 g/mol
LogP3.55
Rot. Bonds4

About 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone

1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone (PubChem CID 134466407) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone.

Molecular Properties

Compound Name1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone
PubChem CID134466407
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone
SMILESCN(CC(=O)c1c(Cl)cncc1Cl)CC(C)(C)C
InChIInChI=1S/C13H18Cl2N2O/c1-13(2,3)8-17(4)7-11(18)12-9(14)5-16-6-10(12)15/h5-6H,7-8H2,1-4H3
InChIKeyWTUAIUMKKSYUCT-UHFFFAOYSA-N
XLogP3.55
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone?
The IUPAC name of 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone (CID 134466407) is 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone.
What is the SMILES notation for 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone?
The canonical SMILES for 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone is CN(CC(=O)c1c(Cl)cncc1Cl)CC(C)(C)C.
What is the InChIKey of 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone?
The InChIKey is WTUAIUMKKSYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-13(2,3)8-17(4)7-11(18)12-9(14)5-16-6-10(12)15/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone?
1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone has a molecular weight of 289.21 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-pyridinyl)-2-[2,2-dimethylpropyl(methyl)amino]ethanone is sourced from PubChem (CID 134466407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).