N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride

C23H32ClFN2O3 — CID 17293185

IUPACN-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2F)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C23H31FN2O3.ClH/c1-5-28-21-14-17(15-25-13-12-18-8-6-7-9-19(18)24)10-11-20(21)29-16-22(27)26-23(2,3)4;/h6-11,14,25H,5,12-13,15-16H2,1-4H3,(H,26,27);1H
InChIKeyJHEVSURYYSZLIL-UHFFFAOYSA-N
MW438.97 g/mol
LogP4.27
Rot. Bonds10

About N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride

N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride (PubChem CID 17293185) has the molecular formula C23H32ClFN2O3 and a molecular weight of 438.97 g/mol. Its IUPAC name is N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
PubChem CID17293185
Molecular FormulaC23H32ClFN2O3
Molecular Weight438.97 g/mol
Exact Mass438.21
IUPAC NameN-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2F)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C23H31FN2O3.ClH/c1-5-28-21-14-17(15-25-13-12-18-8-6-7-9-19(18)24)10-11-20(21)29-16-22(27)26-23(2,3)4;/h6-11,14,25H,5,12-13,15-16H2,1-4H3,(H,26,27);1H
InChIKeyJHEVSURYYSZLIL-UHFFFAOYSA-N
XLogP4.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.97
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17214182
N-tert-butyl-2-[4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 4721024
N-tert-butyl-2-[4-[[3-(diethylamino)propylamino]methyl]-2-ethoxyphenoxy]acetamide;dihydrochloride
CID 17215098
N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 163328812
N-tert-butyl-2-[2-ethoxy-4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17208960
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
N-tert-butyl-2-[2-ethoxy-4-[(furan-2-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17331695
N-tert-butyl-2-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17208545
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;dihydrochloride
CID 17055858
2-(2-ethoxy-4-formylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9201182
N-[4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66525577

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride (CID 17293185) is N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride is CCOc1cc(CNCCc2ccccc2F)ccc1OCC(=O)NC(C)(C)C.Cl.
What is the InChIKey of N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is JHEVSURYYSZLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3.ClH/c1-5-28-21-14-17(15-25-13-12-18-8-6-7-9-19(18)24)10-11-20(21)29-16-22(27)26-23(2,3)4;/h6-11,14,25H,5,12-13,15-16H2,1-4H3,(H,26,27);1H.
What are the key properties of N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 438.97 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 17293185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).