1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride

C24H32Cl2N2O2 — CID 21151429

IUPAC1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride
SMILESC/C(=C(/C)c1ccc(ON2CCCC2)cc1)c1ccc(ON2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C24H30N2O2.2ClH/c1-19(21-7-11-23(12-8-21)27-25-15-3-4-16-25)20(2)22-9-13-24(14-10-22)28-26-17-5-6-18-26;;/h7-14H,3-6,15-18H2,1-2H3;2*1H/b20-19+;;
InChIKeyZBCKGPMXTLUJEE-LLIZZRELSA-N
MW451.44 g/mol
LogP6.26
Rot. Bonds6

About 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride

1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride (PubChem CID 21151429) has the molecular formula C24H32Cl2N2O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride
PubChem CID21151429
Molecular FormulaC24H32Cl2N2O2
Molecular Weight451.44 g/mol
Exact Mass450.18
IUPAC Name1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride
SMILESC/C(=C(/C)c1ccc(ON2CCCC2)cc1)c1ccc(ON2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C24H30N2O2.2ClH/c1-19(21-7-11-23(12-8-21)27-25-15-3-4-16-25)20(2)22-9-13-24(14-10-22)28-26-17-5-6-18-26;;/h7-14H,3-6,15-18H2,1-2H3;2*1H/b20-19+;;
InChIKeyZBCKGPMXTLUJEE-LLIZZRELSA-N
XLogP6.26
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(3-methylbut-2-en-2-yl)phenoxy]ethyl]piperidine
CID 71038694
4-(4-methylpiperazin-1-yl)oxybenzamide
CID 141124699
4-morpholin-4-yloxybenzoic acid
CID 118058764
4-[(E)-3-(4-methoxyphenyl)but-2-en-2-yl]phenol
CID 71251039
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-1-enyl]phenol
CID 171935752
1-[2-[4-[(Z)-1,2-bis(4-chlorophenyl)prop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 155812406
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-(4-methoxyphenyl)-N-methyl-1-piperidin-1-ylmethanimine
CID 3049237
1-[2-[4-[(Z)-1-(4-chlorophenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 155806165
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
1-[2-(4-methoxyphenyl)prop-2-enyl]piperidine
CID 53360981
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride?
The IUPAC name of 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride (CID 21151429) is 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride.
What is the SMILES notation for 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride?
The canonical SMILES for 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride is C/C(=C(/C)c1ccc(ON2CCCC2)cc1)c1ccc(ON2CCCC2)cc1.Cl.Cl.
What is the InChIKey of 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride?
The InChIKey is ZBCKGPMXTLUJEE-LLIZZRELSA-N. The full InChI is InChI=1S/C24H30N2O2.2ClH/c1-19(21-7-11-23(12-8-21)27-25-15-3-4-16-25)20(2)22-9-13-24(14-10-22)28-26-17-5-6-18-26;;/h7-14H,3-6,15-18H2,1-2H3;2*1H/b20-19+;;.
What are the key properties of 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride?
1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride has a molecular weight of 451.44 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(4-pyrrolidin-1-yloxyphenyl)but-2-en-2-yl]phenoxy]pyrrolidine;dihydrochloride is sourced from PubChem (CID 21151429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).