1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine

C30H42N2O2 — CID 132508115

IUPAC1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine
SMILESCCC(CC)=C(c1ccc(OCCN2CCCC2)cc1)c1cccc(OCCN2CCCC2)c1
InChIInChI=1S/C30H42N2O2/c1-3-25(4-2)30(26-12-14-28(15-13-26)33-22-20-31-16-5-6-17-31)27-10-9-11-29(24-27)34-23-21-32-18-7-8-19-32/h9-15,24H,3-8,16-23H2,1-2H3
InChIKeyYMIOGLMIRKVAIW-UHFFFAOYSA-N
MW462.68 g/mol
LogP6.26
Rot. Bonds12

About 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine

1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine (PubChem CID 132508115) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine
PubChem CID132508115
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine
SMILESCCC(CC)=C(c1ccc(OCCN2CCCC2)cc1)c1cccc(OCCN2CCCC2)c1
InChIInChI=1S/C30H42N2O2/c1-3-25(4-2)30(26-12-14-28(15-13-26)33-22-20-31-16-5-6-17-31)27-10-9-11-29(24-27)34-23-21-32-18-7-8-19-32/h9-15,24H,3-8,16-23H2,1-2H3
InChIKeyYMIOGLMIRKVAIW-UHFFFAOYSA-N
XLogP6.26
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(2-benzyl-1-phenylbut-1-enyl)phenoxy]ethyl]piperidine
CID 70142376
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
CID 132566962
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one
CID 67236853
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
[4-[(Z)-2-[(2-methoxyphenyl)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 10187234
1-[2-[4-[(Z)-1-(4-chlorophenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 155806165
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine (CID 132508115) is 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine is CCC(CC)=C(c1ccc(OCCN2CCCC2)cc1)c1cccc(OCCN2CCCC2)c1.
What is the InChIKey of 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is YMIOGLMIRKVAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-3-25(4-2)30(26-12-14-28(15-13-26)33-22-20-31-16-5-6-17-31)27-10-9-11-29(24-27)34-23-21-32-18-7-8-19-32/h9-15,24H,3-8,16-23H2,1-2H3.
What are the key properties of 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine?
1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 462.68 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 132508115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).