diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine

C25H31NO4 — CID 86754086

IUPACdiethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine
SMILESC(=CN1CCCCC1)c1ccccc1.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C13H17N.C12H14O4/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h1,3-4,7-9,12H,2,5-6,10-11H2;5-8H,3-4H2,1-2H3
InChIKeyQUGKIHHMGNHGOG-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.18
Rot. Bonds6

About diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine

diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine (PubChem CID 86754086) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine.

Molecular Properties

Compound Namediethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine
PubChem CID86754086
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namediethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine
SMILESC(=CN1CCCCC1)c1ccccc1.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C13H17N.C12H14O4/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h1,3-4,7-9,12H,2,5-6,10-11H2;5-8H,3-4H2,1-2H3
InChIKeyQUGKIHHMGNHGOG-UHFFFAOYSA-N
XLogP5.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(E)-2-phenylethenyl]azepane
CID 146169339
iodomethane;1-[(E)-2-phenylethenyl]piperidine
CID 20839071
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-[[(Z)-3-phenylprop-2-enylidene]amino]benzoate
CID 122707288
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
CID 6423906
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl acetate;stilbene
CID 159556390

Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine?
The IUPAC name of diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine (CID 86754086) is diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine.
What is the SMILES notation for diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine?
The canonical SMILES for diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine is C(=CN1CCCCC1)c1ccccc1.CCOC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine?
The InChIKey is QUGKIHHMGNHGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C12H14O4/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h1,3-4,7-9,12H,2,5-6,10-11H2;5-8H,3-4H2,1-2H3.
What are the key properties of diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine?
diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine has a molecular weight of 409.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine is sourced from PubChem (CID 86754086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).