2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide

C19H20BrCl2FN2O3 — CID 41183350

IUPAC2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)cc(Br)c1OCC(N)=O
InChIInChI=1S/C19H20BrCl2FN2O3/c1-3-27-17-5-11(4-13(20)19(17)28-9-18(24)26)8-25-10(2)12-6-16(23)15(22)7-14(12)21/h4-7,10,25H,3,8-9H2,1-2H3,(H2,24,26)/t10-/m0/s1
InChIKeyOPYSLVDTKZRQKD-JTQLQIEISA-N
MW494.19 g/mol
LogP5.01
Rot. Bonds9

About 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide

2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide (PubChem CID 41183350) has the molecular formula C19H20BrCl2FN2O3 and a molecular weight of 494.19 g/mol. Its IUPAC name is 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide
PubChem CID41183350
Molecular FormulaC19H20BrCl2FN2O3
Molecular Weight494.19 g/mol
Exact Mass492.00
IUPAC Name2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)cc(Br)c1OCC(N)=O
InChIInChI=1S/C19H20BrCl2FN2O3/c1-3-27-17-5-11(4-13(20)19(17)28-9-18(24)26)8-25-10(2)12-6-16(23)15(22)7-14(12)21/h4-7,10,25H,3,8-9H2,1-2H3,(H2,24,26)/t10-/m0/s1
InChIKeyOPYSLVDTKZRQKD-JTQLQIEISA-N
XLogP5.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.19
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
2-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290905
2-[2-bromo-6-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide
CID 17155901
2-[2-bromo-6-ethoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetamide
CID 4722322
2-[2-bromo-6-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 1017380
2-[4-[(2-adamantylamino)methyl]-2-bromo-6-ethoxyphenoxy]acetamide
CID 4721754
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
2-[2-chloro-6-ethoxy-4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293050
methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 60906356
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 43626905
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]pentanamide
CID 103529766
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide (CID 41183350) is 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide is CCOc1cc(CN[C@@H](C)c2cc(F)c(Cl)cc2Cl)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide?
The InChIKey is OPYSLVDTKZRQKD-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20BrCl2FN2O3/c1-3-27-17-5-11(4-13(20)19(17)28-9-18(24)26)8-25-10(2)12-6-16(23)15(22)7-14(12)21/h4-7,10,25H,3,8-9H2,1-2H3,(H2,24,26)/t10-/m0/s1.
What are the key properties of 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide?
2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide has a molecular weight of 494.19 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6-ethoxyphenoxy]acetamide is sourced from PubChem (CID 41183350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).