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

C18H31N5O3 — CID 70754917

IUPAC[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)C3CCOCC3)CC2)n1C
InChIInChI=1S/C18H31N5O3/c1-21(9-10-24)13-16-19-20-17(22(16)2)14-3-7-23(8-4-14)18(25)15-5-11-26-12-6-15/h14-15,24H,3-13H2,1-2H3
InChIKeySIVMUYKSKDPSDE-UHFFFAOYSA-N
MW365.48 g/mol
LogP0.37
Rot. Bonds6

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

[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 70754917) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID70754917
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCN(CCO)Cc1nnc(C2CCN(C(=O)C3CCOCC3)CC2)n1C
InChIInChI=1S/C18H31N5O3/c1-21(9-10-24)13-16-19-20-17(22(16)2)14-3-7-23(8-4-14)18(25)15-5-11-26-12-6-15/h14-15,24H,3-13H2,1-2H3
InChIKeySIVMUYKSKDPSDE-UHFFFAOYSA-N
XLogP0.37
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone (CID 70754917) is [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is CN(CCO)Cc1nnc(C2CCN(C(=O)C3CCOCC3)CC2)n1C.
What is the InChIKey of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is SIVMUYKSKDPSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-21(9-10-24)13-16-19-20-17(22(16)2)14-3-7-23(8-4-14)18(25)15-5-11-26-12-6-15/h14-15,24H,3-13H2,1-2H3.
What are the key properties of [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone?
[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 365.48 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 70754917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).