2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide

C22H29BrN2O3 — CID 17053929

IUPAC2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H29BrN2O3/c1-22(2,3)25-21(26)15-28-20-10-7-18(23)13-17(20)14-24-12-11-16-5-8-19(27-4)9-6-16/h5-10,13,24H,11-12,14-15H2,1-4H3,(H,25,26)
InChIKeyRHZLBXYJQIOHLN-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.08
Rot. Bonds9

About 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide

2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 17053929) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
PubChem CID17053929
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H29BrN2O3/c1-22(2,3)25-21(26)15-28-20-10-7-18(23)13-17(20)14-24-12-11-16-5-8-19(27-4)9-6-16/h5-10,13,24H,11-12,14-15H2,1-4H3,(H,25,26)
InChIKeyRHZLBXYJQIOHLN-UHFFFAOYSA-N
XLogP4.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.08
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

2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053956
2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053945
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
CID 17053851
N-tert-butyl-2-[2-methoxy-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17053447
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053907
N-tert-butyl-2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide
CID 17054171
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776
N-tert-butyl-2-[4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 17208545

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide (CID 17053929) is 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide is COc1ccc(CCNCc2cc(Br)ccc2OCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is RHZLBXYJQIOHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-22(2,3)25-21(26)15-28-20-10-7-18(23)13-17(20)14-24-12-11-16-5-8-19(27-4)9-6-16/h5-10,13,24H,11-12,14-15H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 449.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 17053929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).