5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C20H35N5O4 — CID 121118151

IUPAC5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(CC(=O)N3CC(C)OC(C)C3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H35N5O4/c1-5-24-19(21-25(20(24)27)10-11-28-4)17-6-8-22(9-7-17)14-18(26)23-12-15(2)29-16(3)13-23/h15-17H,5-14H2,1-4H3
InChIKeyBCCJFHOTMCOQQQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP0.53
Rot. Bonds7

About 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121118151) has the molecular formula C20H35N5O4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121118151
Molecular FormulaC20H35N5O4
Molecular Weight409.53 g/mol
Exact Mass409.27
IUPAC Name5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(CC(=O)N3CC(C)OC(C)C3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H35N5O4/c1-5-24-19(21-25(20(24)27)10-11-28-4)17-6-8-22(9-7-17)14-18(26)23-12-15(2)29-16(3)13-23/h15-17H,5-14H2,1-4H3
InChIKeyBCCJFHOTMCOQQQ-UHFFFAOYSA-N
XLogP0.53
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121118151) is 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is CCn1c(C2CCN(CC(=O)N3CC(C)OC(C)C3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is BCCJFHOTMCOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O4/c1-5-24-19(21-25(20(24)27)10-11-28-4)17-6-8-22(9-7-17)14-18(26)23-12-15(2)29-16(3)13-23/h15-17H,5-14H2,1-4H3.
What are the key properties of 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 409.53 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121118151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).