N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine

C31H36N2O2S — CID 10673017

About N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine (PubChem CID 10673017) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
• PubChem CID: 10673017
• Molecular Formula: C31H36N2O2S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.25
• IUPAC Name: N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
• SMILES: CN(C)CCOc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1
• InChI: InChI=1S/C31H36N2O2S/c1-32(2)19-21-34-26-13-9-24(10-14-26)23-29-28-7-3-4-8-30(28)36-31(29)25-11-15-27(16-12-25)35-22-20-33-17-5-6-18-33/h3-4,7-16H,5-6,17-23H2,1-2H3
• InChIKey: FXCWQUIDKGWILP-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?

The IUPAC name of N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine (CID 10673017) is N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine.

What is the SMILES notation for N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?

The canonical SMILES for N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine is CN(C)CCOc1ccc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)cc1.

What is the InChIKey of N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?

The InChIKey is FXCWQUIDKGWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2S/c1-32(2)19-21-34-26-13-9-24(10-14-26)23-29-28-7-3-4-8-30(28)36-31(29)25-11-15-27(16-12-25)35-22-20-33-17-5-6-18-33/h3-4,7-16H,5-6,17-23H2,1-2H3.

What are the key properties of N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine?

N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine has a molecular weight of 500.71 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine is sourced from PubChem (CID 10673017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).