(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one

C18H24N4O2 — CID 124938551

IUPAC(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCCC[C@@H]1C)n1cc(COc2ccccc2)nn1
InChIInChI=1S/C18H24N4O2/c1-14-8-6-7-11-21(14)18(23)15(2)22-12-16(19-20-22)13-24-17-9-4-3-5-10-17/h3-5,9-10,12,14-15H,6-8,11,13H2,1-2H3/t14-,15+/m0/s1
InChIKeyWNXSOIPJLAOAHY-LSDHHAIUSA-N
MW328.42 g/mol
LogP2.82
Rot. Bonds5

About (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one

(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one (PubChem CID 124938551) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one
PubChem CID124938551
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCCC[C@@H]1C)n1cc(COc2ccccc2)nn1
InChIInChI=1S/C18H24N4O2/c1-14-8-6-7-11-21(14)18(23)15(2)22-12-16(19-20-22)13-24-17-9-4-3-5-10-17/h3-5,9-10,12,14-15H,6-8,11,13H2,1-2H3/t14-,15+/m0/s1
InChIKeyWNXSOIPJLAOAHY-LSDHHAIUSA-N
XLogP2.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one (CID 124938551) is (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one is C[C@H](C(=O)N1CCCC[C@@H]1C)n1cc(COc2ccccc2)nn1.
What is the InChIKey of (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one?
The InChIKey is WNXSOIPJLAOAHY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-8-6-7-11-21(14)18(23)15(2)22-12-16(19-20-22)13-24-17-9-4-3-5-10-17/h3-5,9-10,12,14-15H,6-8,11,13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one?
(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one is sourced from PubChem (CID 124938551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).