1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride

C27H38Cl2N2O2 — CID 70394734

IUPAC1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
SMILESCl.Cl.c1cc(C2CC2c2ccc(OCCN3CCCC3)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C27H36N2O2.2ClH/c1-2-14-28(13-1)17-19-30-24-9-5-22(6-10-24)26-21-27(26)23-7-11-25(12-8-23)31-20-18-29-15-3-4-16-29;;/h5-12,26-27H,1-4,13-21H2;2*1H
InChIKeyJIFQLRIMPWNZMK-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.75
Rot. Bonds10

About 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride

1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride (PubChem CID 70394734) has the molecular formula C27H38Cl2N2O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
PubChem CID70394734
Molecular FormulaC27H38Cl2N2O2
Molecular Weight493.52 g/mol
Exact Mass492.23
IUPAC Name1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
SMILESCl.Cl.c1cc(C2CC2c2ccc(OCCN3CCCC3)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C27H36N2O2.2ClH/c1-2-14-28(13-1)17-19-30-24-9-5-22(6-10-24)26-21-27(26)23-7-11-25(12-8-23)31-20-18-29-15-3-4-16-29;;/h5-12,26-27H,1-4,13-21H2;2*1H
InChIKeyJIFQLRIMPWNZMK-UHFFFAOYSA-N
XLogP5.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
1-[2-[4-(chloromethyl)phenoxy]ethyl]azetidine;hydrochloride
CID 175600849
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
(3R,8aR)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11595089
2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 23621349

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride?
The IUPAC name of 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride (CID 70394734) is 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride.
What is the SMILES notation for 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride?
The canonical SMILES for 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride is Cl.Cl.c1cc(C2CC2c2ccc(OCCN3CCCC3)cc2)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride?
The InChIKey is JIFQLRIMPWNZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2.2ClH/c1-2-14-28(13-1)17-19-30-24-9-5-22(6-10-24)26-21-27(26)23-7-11-25(12-8-23)31-20-18-29-15-3-4-16-29;;/h5-12,26-27H,1-4,13-21H2;2*1H.
What are the key properties of 1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride?
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride has a molecular weight of 493.52 g/mol, XLogP of 5.75, 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-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride is sourced from PubChem (CID 70394734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).