2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride

C25H37ClN2O3 — CID 90483170

IUPAC2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride
SMILESCCOc1cc(CNC(C)C(C)(C)C)ccc1OCC(=O)NC(C)c1ccccc1.Cl
InChIInChI=1S/C25H36N2O3.ClH/c1-7-29-23-15-20(16-26-19(3)25(4,5)6)13-14-22(23)30-17-24(28)27-18(2)21-11-9-8-10-12-21;/h8-15,18-19,26H,7,16-17H2,1-6H3,(H,27,28);1H
InChIKeySSHJIZSMCPNJKT-UHFFFAOYSA-N
MW449.04 g/mol
LogP5.29
Rot. Bonds10

About 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride

2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride (PubChem CID 90483170) has the molecular formula C25H37ClN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride
PubChem CID90483170
Molecular FormulaC25H37ClN2O3
Molecular Weight449.04 g/mol
Exact Mass448.25
IUPAC Name2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride
SMILESCCOc1cc(CNC(C)C(C)(C)C)ccc1OCC(=O)NC(C)c1ccccc1.Cl
InChIInChI=1S/C25H36N2O3.ClH/c1-7-29-23-15-20(16-26-19(3)25(4,5)6)13-14-22(23)30-17-24(28)27-18(2)21-11-9-8-10-12-21;/h8-15,18-19,26H,7,16-17H2,1-6H3,(H,27,28);1H
InChIKeySSHJIZSMCPNJKT-UHFFFAOYSA-N
XLogP5.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.04
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxyphenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 731794
N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17156002
N-tert-butyl-2-[2-methoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 40761551
2-[2-ethoxy-4-(ethylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43278166
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(1-phenylethyl)acetamide
CID 19621809
2-[2-ethoxy-4-[(1-phenylethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 119163603
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
2-(2-ethoxyphenoxy)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 7930315
2-(2-bromo-4-ethylphenoxy)-N-(1-phenylethyl)acetamide
CID 2942651
2-[2-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 7384832
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
2-(2-ethoxyphenoxy)-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 9050837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride (CID 90483170) is 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride is CCOc1cc(CNC(C)C(C)(C)C)ccc1OCC(=O)NC(C)c1ccccc1.Cl.
What is the InChIKey of 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride?
The InChIKey is SSHJIZSMCPNJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3.ClH/c1-7-29-23-15-20(16-26-19(3)25(4,5)6)13-14-22(23)30-17-24(28)27-18(2)21-11-9-8-10-12-21;/h8-15,18-19,26H,7,16-17H2,1-6H3,(H,27,28);1H.
What are the key properties of 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride?
2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride has a molecular weight of 449.04 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3-dimethylbutan-2-ylamino)methyl]-2-ethoxyphenoxy]-N-(1-phenylethyl)acetamide;hydrochloride is sourced from PubChem (CID 90483170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).