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

C16H28N6O2 — CID 70772697

IUPAC2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCCC(c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C16H28N6O2/c1-17-10-15(23)22-5-3-4-13(11-22)16-19-18-14(20(16)2)12-21-6-8-24-9-7-21/h13,17H,3-12H2,1-2H3
InChIKeyGZCJJHHVNKJNEK-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.43
Rot. Bonds5

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

2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 70772697) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID70772697
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCCC(c2nnc(CN3CCOCC3)n2C)C1
InChIInChI=1S/C16H28N6O2/c1-17-10-15(23)22-5-3-4-13(11-22)16-19-18-14(20(16)2)12-21-6-8-24-9-7-21/h13,17H,3-12H2,1-2H3
InChIKeyGZCJJHHVNKJNEK-UHFFFAOYSA-N
XLogP-0.43
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 70772697) is 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CNCC(=O)N1CCCC(c2nnc(CN3CCOCC3)n2C)C1.
What is the InChIKey of 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is GZCJJHHVNKJNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-17-10-15(23)22-5-3-4-13(11-22)16-19-18-14(20(16)2)12-21-6-8-24-9-7-21/h13,17H,3-12H2,1-2H3.
What are the key properties of 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 336.44 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70772697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).