1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C18H24N4O3 — CID 70772405

IUPAC1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(OCC2CCCN(C(=O)CCn3cncn3)C2)cc1
InChIInChI=1S/C18H24N4O3/c1-24-16-4-6-17(7-5-16)25-12-15-3-2-9-21(11-15)18(23)8-10-22-14-19-13-20-22/h4-7,13-15H,2-3,8-12H2,1H3
InChIKeyJOXVAJGSKZNVFZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.99
Rot. Bonds7

About 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 70772405) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID70772405
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCOc1ccc(OCC2CCCN(C(=O)CCn3cncn3)C2)cc1
InChIInChI=1S/C18H24N4O3/c1-24-16-4-6-17(7-5-16)25-12-15-3-2-9-21(11-15)18(23)8-10-22-14-19-13-20-22/h4-7,13-15H,2-3,8-12H2,1H3
InChIKeyJOXVAJGSKZNVFZ-UHFFFAOYSA-N
XLogP1.99
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42101300
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 70753428
1-[3-(methylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 61205828
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51075790
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[(3R)-3-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 26394446
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70742706
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 96579568
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95737013

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 70772405) is 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is COc1ccc(OCC2CCCN(C(=O)CCn3cncn3)C2)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is JOXVAJGSKZNVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-16-4-6-17(7-5-16)25-12-15-3-2-9-21(11-15)18(23)8-10-22-14-19-13-20-22/h4-7,13-15H,2-3,8-12H2,1H3.
What are the key properties of 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 344.41 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 70772405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).