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

C17H27N7O — CID 72915915

IUPAC1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)CNC)CC1
InChIInChI=1S/C17H27N7O/c1-4-24-15(12-23-10-7-19-13(23)2)20-21-17(24)14-5-8-22(9-6-14)16(25)11-18-3/h7,10,14,18H,4-6,8-9,11-12H2,1-3H3
InChIKeyJOORCJCATFDUMI-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.78
Rot. Bonds6

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

1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 72915915) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone
PubChem CID72915915
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)CNC)CC1
InChIInChI=1S/C17H27N7O/c1-4-24-15(12-23-10-7-19-13(23)2)20-21-17(24)14-5-8-22(9-6-14)16(25)11-18-3/h7,10,14,18H,4-6,8-9,11-12H2,1-3H3
InChIKeyJOORCJCATFDUMI-UHFFFAOYSA-N
XLogP0.78
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone (CID 72915915) is 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone is CCn1c(Cn2ccnc2C)nnc1C1CCN(C(=O)CNC)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is JOORCJCATFDUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-4-24-15(12-23-10-7-19-13(23)2)20-21-17(24)14-5-8-22(9-6-14)16(25)11-18-3/h7,10,14,18H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone?
1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 345.45 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 72915915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).