N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine

C26H33NO2S — CID 162646907

IUPACN-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1ccc([C@@H](c2ccc(OCCN(C(C)C)C(C)C)cc2)c2cccs2)cc1
InChIInChI=1S/C26H33NO2S/c1-19(2)27(20(3)4)16-17-29-24-14-10-22(11-15-24)26(25-7-6-18-30-25)21-8-12-23(28-5)13-9-21/h6-15,18-20,26H,16-17H2,1-5H3/t26-/m0/s1
InChIKeyQZSRXKJKQFXTBL-SANMLTNESA-N
MW423.62 g/mol
LogP6.43
Rot. Bonds10

About N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine

N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 162646907) has the molecular formula C26H33NO2S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
PubChem CID162646907
Molecular FormulaC26H33NO2S
Molecular Weight423.62 g/mol
Exact Mass423.22
IUPAC NameN-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1ccc([C@@H](c2ccc(OCCN(C(C)C)C(C)C)cc2)c2cccs2)cc1
InChIInChI=1S/C26H33NO2S/c1-19(2)27(20(3)4)16-17-29-24-14-10-22(11-15-24)26(25-7-6-18-30-25)21-8-12-23(28-5)13-9-21/h6-15,18-20,26H,16-17H2,1-5H3/t26-/m0/s1
InChIKeyQZSRXKJKQFXTBL-SANMLTNESA-N
XLogP6.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine (CID 162646907) is N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine is COc1ccc([C@@H](c2ccc(OCCN(C(C)C)C(C)C)cc2)c2cccs2)cc1.
What is the InChIKey of N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is QZSRXKJKQFXTBL-SANMLTNESA-N. The full InChI is InChI=1S/C26H33NO2S/c1-19(2)27(20(3)4)16-17-29-24-14-10-22(11-15-24)26(25-7-6-18-30-25)21-8-12-23(28-5)13-9-21/h6-15,18-20,26H,16-17H2,1-5H3/t26-/m0/s1.
What are the key properties of N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 423.62 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(S)-(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 162646907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).