N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine

C22H27NOS — CID 22666445

IUPACN,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine
SMILESCCN(CC)CCOCCc1ccc2sc(-c3ccccc3)cc2c1
InChIInChI=1S/C22H27NOS/c1-3-23(4-2)13-15-24-14-12-18-10-11-21-20(16-18)17-22(25-21)19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15H2,1-2H3
InChIKeyIAGAKFXDBPKGSJ-UHFFFAOYSA-N
MW353.53 g/mol
LogP5.47
Rot. Bonds9

About N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine

N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine (PubChem CID 22666445) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine
PubChem CID22666445
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC NameN,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine
SMILESCCN(CC)CCOCCc1ccc2sc(-c3ccccc3)cc2c1
InChIInChI=1S/C22H27NOS/c1-3-23(4-2)13-15-24-14-12-18-10-11-21-20(16-18)17-22(25-21)19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15H2,1-2H3
InChIKeyIAGAKFXDBPKGSJ-UHFFFAOYSA-N
XLogP5.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine (CID 22666445) is N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine is CCN(CC)CCOCCc1ccc2sc(-c3ccccc3)cc2c1.
What is the InChIKey of N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine?
The InChIKey is IAGAKFXDBPKGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-3-23(4-2)13-15-24-14-12-18-10-11-21-20(16-18)17-22(25-21)19-8-6-5-7-9-19/h5-11,16-17H,3-4,12-15H2,1-2H3.
What are the key properties of N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine?
N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine has a molecular weight of 353.53 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(2-phenyl-1-benzothiophen-5-yl)ethoxy]ethanamine is sourced from PubChem (CID 22666445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).