ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate

C22H31NO4 — CID 91034631

IUPACethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(CC)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H31NO4/c1-3-22(21(24)26-4-2)11-8-12-23(17-22)19(20-16-25-13-14-27-20)15-18-9-6-5-7-10-18/h5-6,9,13-14,16,19H,3-4,7-8,10-12,15,17H2,1-2H3
InChIKeyMPQLLVSVIJZVDZ-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.44
Rot. Bonds7

About ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate

ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate (PubChem CID 91034631) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate
PubChem CID91034631
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nameethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(CC)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C22H31NO4/c1-3-22(21(24)26-4-2)11-8-12-23(17-22)19(20-16-25-13-14-27-20)15-18-9-6-5-7-10-18/h5-6,9,13-14,16,19H,3-4,7-8,10-12,15,17H2,1-2H3
InChIKeyMPQLLVSVIJZVDZ-UHFFFAOYSA-N
XLogP4.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate
CID 66727151
ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
CID 66899312
methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate
CID 57048924
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 6-cyclohexa-1,3-dien-1-yl-1,4-benzodioxine-3-carboxylate
CID 70589188
4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol
CID 66727115
5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid
CID 91091354
2-[(5-amino-5-oxopentanoyl)amino]-N-[1-[[(2S)-butan-2-yl]amino]-3-cyclohexa-1,3-dien-1-yl-1-oxopropan-2-yl]pentanediamide
CID 144939366
tert-butyl N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-N-(2-oxoethyl)carbamate
CID 87542087
2-[3-[[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid
CID 57138856
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate (CID 91034631) is ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate is CCOC(=O)C1(CC)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate?
The InChIKey is MPQLLVSVIJZVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-3-22(21(24)26-4-2)11-8-12-23(17-22)19(20-16-25-13-14-27-20)15-18-9-6-5-7-10-18/h5-6,9,13-14,16,19H,3-4,7-8,10-12,15,17H2,1-2H3.
What are the key properties of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate?
ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate is sourced from PubChem (CID 91034631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).