2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one

C16H28N4O2 — CID 46998184

IUPAC2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1
InChIInChI=1S/C16H28N4O2/c1-5-12(6-2)15(21)19-9-7-13(8-10-19)20-11-14(17-18-20)16(3,4)22/h11-13,22H,5-10H2,1-4H3
InChIKeyMRRJYMZRSKQMHP-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.11
Rot. Bonds5

About 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one

2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one (PubChem CID 46998184) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one
PubChem CID46998184
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1
InChIInChI=1S/C16H28N4O2/c1-5-12(6-2)15(21)19-9-7-13(8-10-19)20-11-14(17-18-20)16(3,4)22/h11-13,22H,5-10H2,1-4H3
InChIKeyMRRJYMZRSKQMHP-UHFFFAOYSA-N
XLogP2.11
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one (CID 46998184) is 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
The InChIKey is MRRJYMZRSKQMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-5-12(6-2)15(21)19-9-7-13(8-10-19)20-11-14(17-18-20)16(3,4)22/h11-13,22H,5-10H2,1-4H3.
What are the key properties of 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one?
2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one has a molecular weight of 308.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 46998184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).