1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane

C26H31NO2S — CID 71503020

IUPAC1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
SMILESCOc1ccccc1C(c1ccc(OCCN2CCCCCC2)cc1)c1cccs1
InChIInChI=1S/C26H31NO2S/c1-28-24-10-5-4-9-23(24)26(25-11-8-20-30-25)21-12-14-22(15-13-21)29-19-18-27-16-6-2-3-7-17-27/h4-5,8-15,20,26H,2-3,6-7,16-19H2,1H3
InChIKeyUOTTXQLAHNDXHQ-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.19
Rot. Bonds8

About 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane

1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane (PubChem CID 71503020) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane.

Molecular Properties

Compound Name1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
PubChem CID71503020
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
SMILESCOc1ccccc1C(c1ccc(OCCN2CCCCCC2)cc1)c1cccs1
InChIInChI=1S/C26H31NO2S/c1-28-24-10-5-4-9-23(24)26(25-11-8-20-30-25)21-12-14-22(15-13-21)29-19-18-27-16-6-2-3-7-17-27/h4-5,8-15,20,26H,2-3,6-7,16-19H2,1H3
InChIKeyUOTTXQLAHNDXHQ-UHFFFAOYSA-N
XLogP6.19
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane
CID 129388947
1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine
CID 25107721
1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine
CID 10433978
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[2-[4-[phenyl-[phenyl-[4-(2-piperidin-1-ylethoxy)phenoxy]methoxy]methoxy]phenoxy]ethyl]piperidine
CID 21253259
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-[4-(3-methyl-1-phenylbutan-2-yl)phenoxy]ethyl]piperidine
CID 173305671
1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine
CID 3011974
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-(1,3-thiazol-5-yl)methanol
CID 10828365

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane?
The IUPAC name of 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane (CID 71503020) is 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane.
What is the SMILES notation for 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane?
The canonical SMILES for 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane is COc1ccccc1C(c1ccc(OCCN2CCCCCC2)cc1)c1cccs1.
What is the InChIKey of 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane?
The InChIKey is UOTTXQLAHNDXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-28-24-10-5-4-9-23(24)26(25-11-8-20-30-25)21-12-14-22(15-13-21)29-19-18-27-16-6-2-3-7-17-27/h4-5,8-15,20,26H,2-3,6-7,16-19H2,1H3.
What are the key properties of 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane?
1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane has a molecular weight of 421.61 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane is sourced from PubChem (CID 71503020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).