2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H25F3N2O4 — CID 4747376

IUPAC2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCC(CO)NCc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H25F3N2O4/c1-3-16(12-27)25-11-14-7-8-18(19(9-14)29-2)30-13-20(28)26-17-6-4-5-15(10-17)21(22,23)24/h4-10,16,25,27H,3,11-13H2,1-2H3,(H,26,28)
InChIKeyTUKANFPNYZAMKT-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.59
Rot. Bonds10

About 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4747376) has the molecular formula C21H25F3N2O4 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4747376
Molecular FormulaC21H25F3N2O4
Molecular Weight426.44 g/mol
Exact Mass426.18
IUPAC Name2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCC(CO)NCc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C21H25F3N2O4/c1-3-16(12-27)25-11-14-7-8-18(19(9-14)29-2)30-13-20(28)26-17-6-4-5-15(10-17)21(22,23)24/h4-10,16,25,27H,3,11-13H2,1-2H3,(H,26,28)
InChIKeyTUKANFPNYZAMKT-UHFFFAOYSA-N
XLogP3.59
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-ethyl-2-[4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 94870303
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2986175
2-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 90481302
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
N-[(3-methoxy-4-propoxyphenyl)methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56553002
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698870
2-[2-methoxy-4-(methylaminomethyl)phenoxy]-N-phenylacetamide
CID 2982194
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4747376) is 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCC(CO)NCc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is TUKANFPNYZAMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4/c1-3-16(12-27)25-11-14-7-8-18(19(9-14)29-2)30-13-20(28)26-17-6-4-5-15(10-17)21(22,23)24/h4-10,16,25,27H,3,11-13H2,1-2H3,(H,26,28).
What are the key properties of 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 426.44 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4747376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).