N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine

C25H32N2OS — CID 139810911

IUPACN-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine
SMILESCCN(CCOCCc1ccc2sccc2c1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H32N2OS/c1-2-27(24-10-13-26(20-24)19-22-6-4-3-5-7-22)14-16-28-15-11-21-8-9-25-23(18-21)12-17-29-25/h3-9,12,17-18,24H,2,10-11,13-16,19-20H2,1H3
InChIKeyXJOHMQHABDFJFT-UHFFFAOYSA-N
MW408.61 g/mol
LogP5.06
Rot. Bonds10

About N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine

N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine (PubChem CID 139810911) has the molecular formula C25H32N2OS and a molecular weight of 408.61 g/mol. Its IUPAC name is N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine
PubChem CID139810911
Molecular FormulaC25H32N2OS
Molecular Weight408.61 g/mol
Exact Mass408.22
IUPAC NameN-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine
SMILESCCN(CCOCCc1ccc2sccc2c1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H32N2OS/c1-2-27(24-10-13-26(20-24)19-22-6-4-3-5-7-22)14-16-28-15-11-21-8-9-25-23(18-21)12-17-29-25/h3-9,12,17-18,24H,2,10-11,13-16,19-20H2,1H3
InChIKeyXJOHMQHABDFJFT-UHFFFAOYSA-N
XLogP5.06
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-ethylamino]ethanol
CID 22666350
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
CID 86597344
2-[(1-benzylpiperidin-3-yl)-ethylamino]ethanol
CID 66565042
N'-(1-benzylpiperidin-3-yl)-N'-ethylethane-1,2-diamine
CID 66565091
1-[(E)-3-[2-(1-benzothiophen-5-yl)ethoxy]prop-1-enyl]piperidin-4-ol
CID 163965973
(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680084
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680092
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
CID 139810904
1-[[4-(aminomethyl)phenyl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 63166878
2-[3-(1-benzothiophen-5-yl)propoxy]-N,N-diethylacetamide
CID 22666560
2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethanol
CID 66565025

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine?
The IUPAC name of N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine (CID 139810911) is N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine.
What is the SMILES notation for N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine?
The canonical SMILES for N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine is CCN(CCOCCc1ccc2sccc2c1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine?
The InChIKey is XJOHMQHABDFJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS/c1-2-27(24-10-13-26(20-24)19-22-6-4-3-5-7-22)14-16-28-15-11-21-8-9-25-23(18-21)12-17-29-25/h3-9,12,17-18,24H,2,10-11,13-16,19-20H2,1H3.
What are the key properties of N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine?
N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine has a molecular weight of 408.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-1-benzyl-N-ethylpyrrolidin-3-amine is sourced from PubChem (CID 139810911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).