ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate

C21H28N4O4 — CID 100668226

IUPACethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCN(C(=O)CCc3ccccc3OCC)CC2)n1
InChIInChI=1S/C21H28N4O4/c1-3-28-17-8-6-5-7-15(17)9-10-18(26)25-13-11-16(12-14-25)19-22-20(24-23-19)21(27)29-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,23,24)
InChIKeyJBXYBXXAINFJRF-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.72
Rot. Bonds8

About ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 100668226) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID100668226
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nameethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCN(C(=O)CCc3ccccc3OCC)CC2)n1
InChIInChI=1S/C21H28N4O4/c1-3-28-17-8-6-5-7-15(17)9-10-18(26)25-13-11-16(12-14-25)19-22-20(24-23-19)21(27)29-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,23,24)
InChIKeyJBXYBXXAINFJRF-UHFFFAOYSA-N
XLogP2.72
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate (CID 100668226) is ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CCN(C(=O)CCc3ccccc3OCC)CC2)n1.
What is the InChIKey of ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is JBXYBXXAINFJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-28-17-8-6-5-7-15(17)9-10-18(26)25-13-11-16(12-14-25)19-22-20(24-23-19)21(27)29-4-2/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[3-(2-ethoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 100668226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).