2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C19H26N4O2 — CID 53192609

IUPAC2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nncn3C(C)C)CC2)c1
InChIInChI=1S/C19H26N4O2/c1-14(2)23-13-20-21-19(23)16-7-9-22(10-8-16)18(24)12-15-5-4-6-17(11-15)25-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3
InChIKeyZORVUVOHJWMJJU-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.82
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 53192609) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID53192609
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCC(c3nncn3C(C)C)CC2)c1
InChIInChI=1S/C19H26N4O2/c1-14(2)23-13-20-21-19(23)16-7-9-22(10-8-16)18(24)12-15-5-4-6-17(11-15)25-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3
InChIKeyZORVUVOHJWMJJU-UHFFFAOYSA-N
XLogP2.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 53192609) is 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCC(c3nncn3C(C)C)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is ZORVUVOHJWMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14(2)23-13-20-21-19(23)16-7-9-22(10-8-16)18(24)12-15-5-4-6-17(11-15)25-3/h4-6,11,13-14,16H,7-10,12H2,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 342.44 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 2-(3-methoxyphenyl)-1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53192609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).