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

C26H33NO2S — CID 71502983

IUPACN-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1ccc(C(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
InChIKeyQZSRXKJKQFXTBL-UHFFFAOYSA-N
MW423.62 g/mol
LogP6.43
Rot. Bonds10

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

N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 71502983) has the molecular formula C26H33NO2S and a molecular weight of 423.62 g/mol. Its IUPAC name is N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
PubChem CID71502983
Molecular FormulaC26H33NO2S
Molecular Weight423.62 g/mol
Exact Mass423.22
IUPAC NameN-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1ccc(C(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
InChIKeyQZSRXKJKQFXTBL-UHFFFAOYSA-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

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

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Related Compounds

(S)-2-((4-(4-(thiophen-3-yl)phenoxy)phenoxy)methyl)piperidine
CID 46888240
4-[2-[4-[2-(3-Methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]morpholine
CID 44202270
3-{Methyl-[3-(4-thiophen-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 9863103
3-{Methyl-[3-(4-thiophen-2-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 9950170
1-[2-(4-Thiophen-3-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10708447
3,7-Bis(2-diethylaminoethoxy)dibenzothiophene-5-oxide
CID 11270377
{Methyl-[2-(3-thiophen-2-yl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 11405950
{Methyl-[2-(3-thiophen-3-yl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 44444276
1-[2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl]pyrrolidine
CID 44202271
2-[4-[2-(3-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202272
2-[4-[2-(4-Methoxyphenyl)benzothiophen-3-yl]phenoxy]ethyl-dimethyl-amine
CID 44202275
1-[2-(4-Phenylsulfanylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10829025

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine (CID 71502983) is N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine is COc1ccc(C(c2ccc(OCCN(C(C)C)C(C)C)cc2)c2cccs2)cc1.
What is the InChIKey of N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is QZSRXKJKQFXTBL-UHFFFAOYSA-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.
What are the key properties of N-[2-[4-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine?
N-[2-[4-[(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-[(4-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 71502983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).