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

C18H33N5O2 — CID 70768671

IUPAC1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C18H33N5O2/c1-14(2)5-6-17(25)23-9-7-15(8-10-23)18-20-19-16(22(18)4)13-21(3)11-12-24/h14-15,24H,5-13H2,1-4H3
InChIKeyXBYLGUWNEJVWLM-UHFFFAOYSA-N
MW351.50 g/mol
LogP1.38
Rot. Bonds8

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

1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 70768671) has the molecular formula C18H33N5O2 and a molecular weight of 351.50 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]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one
PubChem CID70768671
Molecular FormulaC18H33N5O2
Molecular Weight351.50 g/mol
Exact Mass351.26
IUPAC Name1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1CCC(c2nnc(CN(C)CCO)n2C)CC1
InChIInChI=1S/C18H33N5O2/c1-14(2)5-6-17(25)23-9-7-15(8-10-23)18-20-19-16(22(18)4)13-21(3)11-12-24/h14-15,24H,5-13H2,1-4H3
InChIKeyXBYLGUWNEJVWLM-UHFFFAOYSA-N
XLogP1.38
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

2-[({5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70710980
2-{methyl[(4-methyl-5-{1-[3-(methylthio)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol
CID 70713636
2-[({5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70740870
2-[methyl({4-methyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70754917
4-({5-[1-(cyclopentylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70757749
4-({5-[1-(3-cyclopropylpropanoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70774416
2-[methyl({4-methyl-5-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70776891
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,4-dimethyl-2-(2-oxopiperidin-1-yl)pentanamide
CID 71972490
1-({5-[1-(cyclopropylacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
CID 70715452
({4-ethyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 72924127
{4-methyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol
CID 86287101
2-Methyl-1-[3-(propan-2-YL)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL]pentan-1-one
CID 53193617

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]-4-methylpentan-1-one?
The IUPAC name of 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one (CID 70768671) is 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one.
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]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one is CC(C)CCC(=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]-4-methylpentan-1-one?
The InChIKey is XBYLGUWNEJVWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2/c1-14(2)5-6-17(25)23-9-7-15(8-10-23)18-20-19-16(22(18)4)13-21(3)11-12-24/h14-15,24H,5-13H2,1-4H3.
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]-4-methylpentan-1-one?
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 351.50 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-methylpentan-1-one is sourced from PubChem (CID 70768671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).