2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone

C19H27N5O2 — CID 164640032

IUPAC2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESC[C@H](NCc1ccccc1OCC(=O)N1CCCCC1)c1nncn1C
InChIInChI=1S/C19H27N5O2/c1-15(19-22-21-14-23(19)2)20-12-16-8-4-5-9-17(16)26-13-18(25)24-10-6-3-7-11-24/h4-5,8-9,14-15,20H,3,6-7,10-13H2,1-2H3/t15-/m0/s1
InChIKeyUQMPZSYMADSMIV-HNNXBMFYSA-N
MW357.46 g/mol
LogP2.06
Rot. Bonds7

About 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone

2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 164640032) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID164640032
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
SMILESC[C@H](NCc1ccccc1OCC(=O)N1CCCCC1)c1nncn1C
InChIInChI=1S/C19H27N5O2/c1-15(19-22-21-14-23(19)2)20-12-16-8-4-5-9-17(16)26-13-18(25)24-10-6-3-7-11-24/h4-5,8-9,14-15,20H,3,6-7,10-13H2,1-2H3/t15-/m0/s1
InChIKeyUQMPZSYMADSMIV-HNNXBMFYSA-N
XLogP2.06
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone (CID 164640032) is 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone is C[C@H](NCc1ccccc1OCC(=O)N1CCCCC1)c1nncn1C.
What is the InChIKey of 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is UQMPZSYMADSMIV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-15(19-22-21-14-23(19)2)20-12-16-8-4-5-9-17(16)26-13-18(25)24-10-6-3-7-11-24/h4-5,8-9,14-15,20H,3,6-7,10-13H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone?
2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 357.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 164640032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).