4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine

C23H30N4O2 — CID 68720625

IUPAC4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine
SMILESCCOc1cc(CN2CCC(N3C(c4ccccc4)=NOC3N)CC2)ccc1C
InChIInChI=1S/C23H30N4O2/c1-3-28-21-15-18(10-9-17(21)2)16-26-13-11-20(12-14-26)27-22(25-29-23(27)24)19-7-5-4-6-8-19/h4-10,15,20,23H,3,11-14,16,24H2,1-2H3
InChIKeyHCYJAVUETCZATF-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.29
Rot. Bonds6

About 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine

4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine (PubChem CID 68720625) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine
PubChem CID68720625
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine
SMILESCCOc1cc(CN2CCC(N3C(c4ccccc4)=NOC3N)CC2)ccc1C
InChIInChI=1S/C23H30N4O2/c1-3-28-21-15-18(10-9-17(21)2)16-26-13-11-20(12-14-26)27-22(25-29-23(27)24)19-7-5-4-6-8-19/h4-10,15,20,23H,3,11-14,16,24H2,1-2H3
InChIKeyHCYJAVUETCZATF-UHFFFAOYSA-N
XLogP3.29
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine?
The IUPAC name of 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine (CID 68720625) is 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine is CCOc1cc(CN2CCC(N3C(c4ccccc4)=NOC3N)CC2)ccc1C.
What is the InChIKey of 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine?
The InChIKey is HCYJAVUETCZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-28-21-15-18(10-9-17(21)2)16-26-13-11-20(12-14-26)27-22(25-29-23(27)24)19-7-5-4-6-8-19/h4-10,15,20,23H,3,11-14,16,24H2,1-2H3.
What are the key properties of 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine?
4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine has a molecular weight of 394.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-3-phenyl-5H-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 68720625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).