1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone

C15H28N6O2 — CID 70706029

IUPAC1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C15H28N6O2/c1-16-10-14(23)21-6-4-12(5-7-21)15-18-17-13(20(15)3)11-19(2)8-9-22/h12,16,22H,4-11H2,1-3H3
InChIKeyMCPFPTGHRZWVGS-UHFFFAOYSA-N
MW324.43 g/mol
LogP-0.84
Rot. Bonds7

About 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone

1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 70706029) has the molecular formula C15H28N6O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone
PubChem CID70706029
Molecular FormulaC15H28N6O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C15H28N6O2/c1-16-10-14(23)21-6-4-12(5-7-21)15-18-17-13(20(15)3)11-19(2)8-9-22/h12,16,22H,4-11H2,1-3H3
InChIKeyMCPFPTGHRZWVGS-UHFFFAOYSA-N
XLogP-0.84
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone (CID 70706029) is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1.
What is the InChIKey of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is MCPFPTGHRZWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2/c1-16-10-14(23)21-6-4-12(5-7-21)15-18-17-13(20(15)3)11-19(2)8-9-22/h12,16,22H,4-11H2,1-3H3.
What are the key properties of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 324.43 g/mol, XLogP of -0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 70706029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).