2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide

C21H28BrN3O3 — CID 66532878

IUPAC2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNCc2cccnc2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H28BrN3O3/c1-5-27-18-9-16(13-24-12-15-7-6-8-23-11-15)17(22)10-19(18)28-14-20(26)25-21(2,3)4/h6-11,24H,5,12-14H2,1-4H3,(H,25,26)
InChIKeyNLNOTJZGQFCOEY-UHFFFAOYSA-N
MW450.38 g/mol
LogP3.83
Rot. Bonds9

About 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide

2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 66532878) has the molecular formula C21H28BrN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID66532878
Molecular FormulaC21H28BrN3O3
Molecular Weight450.38 g/mol
Exact Mass449.13
IUPAC Name2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCCOc1cc(CNCc2cccnc2)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H28BrN3O3/c1-5-27-18-9-16(13-24-12-15-7-6-8-23-11-15)17(22)10-19(18)28-14-20(26)25-21(2,3)4/h6-11,24H,5,12-14H2,1-4H3,(H,25,26)
InChIKeyNLNOTJZGQFCOEY-UHFFFAOYSA-N
XLogP3.83
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
CID 66531427
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66534062
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66533321
2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]-N-tert-butylacetamide
CID 66529249
N-tert-butyl-2-[1-[(pyridin-3-ylmethylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053647
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 163328812
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157332
2-[5-bromo-4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66535022
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
CID 17053851

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 66532878) is 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide is CCOc1cc(CNCc2cccnc2)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is NLNOTJZGQFCOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O3/c1-5-27-18-9-16(13-24-12-15-7-6-8-23-11-15)17(22)10-19(18)28-14-20(26)25-21(2,3)4/h6-11,24H,5,12-14H2,1-4H3,(H,25,26).
What are the key properties of 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 450.38 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66532878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).