N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide

C20H23Cl2FN2O3 — CID 66539956

IUPACN-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H23Cl2FN2O3/c1-20(2,3)25-19(26)11-28-18-9-14(21)12(7-17(18)27-4)10-24-13-5-6-16(23)15(22)8-13/h5-9,24H,10-11H2,1-4H3,(H,25,26)
InChIKeyQIDXCORQZYUEKI-UHFFFAOYSA-N
MW429.32 g/mol
LogP5.05
Rot. Bonds7

About N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide

N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 66539956) has the molecular formula C20H23Cl2FN2O3 and a molecular weight of 429.32 g/mol. Its IUPAC name is N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
PubChem CID66539956
Molecular FormulaC20H23Cl2FN2O3
Molecular Weight429.32 g/mol
Exact Mass428.11
IUPAC NameN-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H23Cl2FN2O3/c1-20(2,3)25-19(26)11-28-18-9-14(21)12(7-17(18)27-4)10-24-13-5-6-16(23)15(22)8-13/h5-9,24H,10-11H2,1-4H3,(H,25,26)
InChIKeyQIDXCORQZYUEKI-UHFFFAOYSA-N
XLogP5.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[5-chloro-2-methoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 66539936
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991
N-tert-butyl-2-[4-[(tert-butylamino)methyl]-5-chloro-2-methoxyphenoxy]acetamide
CID 66529720
3-chloro-N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 66541958
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641
2-[5-chloro-4-[(4-fluoroanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542345
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66539892
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 66529803
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide (CID 66539956) is N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide is COc1cc(CNc2ccc(F)c(Cl)c2)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is QIDXCORQZYUEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2FN2O3/c1-20(2,3)25-19(26)11-28-18-9-14(21)12(7-17(18)27-4)10-24-13-5-6-16(23)15(22)8-13/h5-9,24H,10-11H2,1-4H3,(H,25,26).
What are the key properties of N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide?
N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 429.32 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 66539956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).