N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide

C21H26ClFN2O2 — CID 17054171

IUPACN-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1ccc(Cl)cc1CNCCc1ccc(F)cc1
InChIInChI=1S/C21H26ClFN2O2/c1-21(2,3)25-20(26)14-27-19-9-6-17(22)12-16(19)13-24-11-10-15-4-7-18(23)8-5-15/h4-9,12,24H,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyNSCRHGSMBBXVBH-UHFFFAOYSA-N
MW392.90 g/mol
LogP4.10
Rot. Bonds8

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

N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide (PubChem CID 17054171) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide
PubChem CID17054171
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC NameN-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1ccc(Cl)cc1CNCCc1ccc(F)cc1
InChIInChI=1S/C21H26ClFN2O2/c1-21(2,3)25-20(26)14-27-19-9-6-17(22)12-16(19)13-24-11-10-15-4-7-18(23)8-5-15/h4-9,12,24H,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyNSCRHGSMBBXVBH-UHFFFAOYSA-N
XLogP4.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.90
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17054047
2-[2-[(benzylamino)methyl]-4-chlorophenoxy]-N-tert-butylacetamide;hydrochloride
CID 17054094
N-tert-butyl-2-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17208545
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929
N-tert-butyl-2-[2-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053242
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351
2-(2-bromo-4-chlorophenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7975078
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
5-[[2-[2-(tert-butylamino)-2-oxoethoxy]-5-chlorophenyl]methylamino]-2-chlorobenzoic acid
CID 17058507
N-tert-butyl-2-[2-ethoxy-4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293185

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide (CID 17054171) is N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide is CC(C)(C)NC(=O)COc1ccc(Cl)cc1CNCCc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide?
The InChIKey is NSCRHGSMBBXVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O2/c1-21(2,3)25-20(26)14-27-19-9-6-17(22)12-16(19)13-24-11-10-15-4-7-18(23)8-5-15/h4-9,12,24H,10-11,13-14H2,1-3H3,(H,25,26).
What are the key properties of N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide?
N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide has a molecular weight of 392.90 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 17054171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).