1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine

C31H42N2O2 — CID 172804677

IUPAC1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine
SMILESC=C1CCCCC1(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C31H42N2O2/c1-26-8-2-3-17-31(26,27-9-13-29(14-10-27)34-24-22-32-18-4-5-19-32)28-11-15-30(16-12-28)35-25-23-33-20-6-7-21-33/h9-16H,1-8,17-25H2
InChIKeyRINIMGVPUNDXFJ-UHFFFAOYSA-N
MW474.69 g/mol
LogP6.05
Rot. Bonds10

About 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine (PubChem CID 172804677) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine
PubChem CID172804677
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine
SMILESC=C1CCCCC1(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C31H42N2O2/c1-26-8-2-3-17-31(26,27-9-13-29(14-10-27)34-24-22-32-18-4-5-19-32)28-11-15-30(16-12-28)35-25-23-33-20-6-7-21-33/h9-16H,1-8,17-25H2
InChIKeyRINIMGVPUNDXFJ-UHFFFAOYSA-N
XLogP6.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
2-[9-[4-(2-piperidin-1-ylethoxy)phenyl]fluoren-9-yl]phenol
CID 174662801
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine
CID 138377299
1-[2-[4-(chloromethyl)phenoxy]ethyl]azetidine;hydrochloride
CID 175600849
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine (CID 172804677) is 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine is C=C1CCCCC1(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is RINIMGVPUNDXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2/c1-26-8-2-3-17-31(26,27-9-13-29(14-10-27)34-24-22-32-18-4-5-19-32)28-11-15-30(16-12-28)35-25-23-33-20-6-7-21-33/h9-16H,1-8,17-25H2.
What are the key properties of 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 474.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-methylidene-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 172804677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).