ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

C25H30N2O5 — CID 69012025

IUPACethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)OCC)CC2)O3)cc1
InChIInChI=1S/C25H30N2O5/c1-3-26-23(28)18-7-5-17(6-8-18)20-9-10-22-21(15-20)16-31-24(32-22)19-11-13-27(14-12-19)25(29)30-4-2/h5-10,15,19,24H,3-4,11-14,16H2,1-2H3,(H,26,28)
InChIKeyNVTUZZSVLCKBFJ-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.21
Rot. Bonds5

About ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (PubChem CID 69012025) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
PubChem CID69012025
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nameethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCCNC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)OCC)CC2)O3)cc1
InChIInChI=1S/C25H30N2O5/c1-3-26-23(28)18-7-5-17(6-8-18)20-9-10-22-21(15-20)16-31-24(32-22)19-11-13-27(14-12-19)25(29)30-4-2/h5-10,15,19,24H,3-4,11-14,16H2,1-2H3,(H,26,28)
InChIKeyNVTUZZSVLCKBFJ-UHFFFAOYSA-N
XLogP4.21
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (CID 69012025) is ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is CCNC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)OCC)CC2)O3)cc1.
What is the InChIKey of ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The InChIKey is NVTUZZSVLCKBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-26-23(28)18-7-5-17(6-8-18)20-9-10-22-21(15-20)16-31-24(32-22)19-11-13-27(14-12-19)25(29)30-4-2/h5-10,15,19,24H,3-4,11-14,16H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69012025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).