bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate

C44H50N2O8 — CID 68596603

IUPACbis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate
SMILESCCOc1ccccc1OC(c1ccccc1)[C@H]1CCCN(OC(=O)/C=C/C(=O)ON2CCC[C@H](C(Oc3ccccc3OCC)c3ccccc3)C2)C1
InChIInChI=1S/C44H50N2O8/c1-3-49-37-23-11-13-25-39(37)51-43(33-17-7-5-8-18-33)35-21-15-29-45(31-35)53-41(47)27-28-42(48)54-46-30-16-22-36(32-46)44(34-19-9-6-10-20-34)52-40-26-14-12-24-38(40)50-4-2/h5-14,17-20,23-28,35-36,43-44H,3-4,15-16,21-22,29-32H2,1-2H3/b28-27+/t35-,36-,43?,44?/m0/s1
InChIKeyAJTZFZXEAVXUQJ-YBULDUGYSA-N
MW734.89 g/mol
LogP8.32
Rot. Bonds16

About bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate

bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate (PubChem CID 68596603) has the molecular formula C44H50N2O8 and a molecular weight of 734.89 g/mol. Its IUPAC name is bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate
PubChem CID68596603
Molecular FormulaC44H50N2O8
Molecular Weight734.89 g/mol
Exact Mass734.36
IUPAC Namebis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate
SMILESCCOc1ccccc1OC(c1ccccc1)[C@H]1CCCN(OC(=O)/C=C/C(=O)ON2CCC[C@H](C(Oc3ccccc3OCC)c3ccccc3)C2)C1
InChIInChI=1S/C44H50N2O8/c1-3-49-37-23-11-13-25-39(37)51-43(33-17-7-5-8-18-33)35-21-15-29-45(31-35)53-41(47)27-28-42(48)54-46-30-16-22-36(32-46)44(34-19-9-6-10-20-34)52-40-26-14-12-24-38(40)50-4-2/h5-14,17-20,23-28,35-36,43-44H,3-4,15-16,21-22,29-32H2,1-2H3/b28-27+/t35-,36-,43?,44?/m0/s1
InChIKeyAJTZFZXEAVXUQJ-YBULDUGYSA-N
XLogP8.32
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174815191
[3-(2-ethoxyphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174815267
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
N-(2-ethoxyphenyl)-2-(3-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 18083515
1-[1-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3646921
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340

Frequently Asked Questions

What is the IUPAC name of bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate (CID 68596603) is bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate is CCOc1ccccc1OC(c1ccccc1)[C@H]1CCCN(OC(=O)/C=C/C(=O)ON2CCC[C@H](C(Oc3ccccc3OCC)c3ccccc3)C2)C1.
What is the InChIKey of bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate?
The InChIKey is AJTZFZXEAVXUQJ-YBULDUGYSA-N. The full InChI is InChI=1S/C44H50N2O8/c1-3-49-37-23-11-13-25-39(37)51-43(33-17-7-5-8-18-33)35-21-15-29-45(31-35)53-41(47)27-28-42(48)54-46-30-16-22-36(32-46)44(34-19-9-6-10-20-34)52-40-26-14-12-24-38(40)50-4-2/h5-14,17-20,23-28,35-36,43-44H,3-4,15-16,21-22,29-32H2,1-2H3/b28-27+/t35-,36-,43?,44?/m0/s1.
What are the key properties of bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate?
bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate has a molecular weight of 734.89 g/mol, XLogP of 8.32, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S)-3-[(2-ethoxyphenoxy)-phenylmethyl]piperidin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 68596603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).