2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide

C21H23F3N4O3 — CID 152644053

IUPAC2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCOc1cc(CC(=O)NCCCc2cccc(C(F)(F)F)c2)ccc1OCCN=[N+]=[N-]
InChIInChI=1S/C21H23F3N4O3/c1-30-19-13-16(7-8-18(19)31-11-10-27-28-25)14-20(29)26-9-3-5-15-4-2-6-17(12-15)21(22,23)24/h2,4,6-8,12-13H,3,5,9-11,14H2,1H3,(H,26,29)
InChIKeyZGEFXGAYNMAHND-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.69
Rot. Bonds11

About 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide

2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide (PubChem CID 152644053) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide
PubChem CID152644053
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCOc1cc(CC(=O)NCCCc2cccc(C(F)(F)F)c2)ccc1OCCN=[N+]=[N-]
InChIInChI=1S/C21H23F3N4O3/c1-30-19-13-16(7-8-18(19)31-11-10-27-28-25)14-20(29)26-9-3-5-15-4-2-6-17(12-15)21(22,23)24/h2,4,6-8,12-13H,3,5,9-11,14H2,1H3,(H,26,29)
InChIKeyZGEFXGAYNMAHND-UHFFFAOYSA-N
XLogP4.69
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-4-(2-aminoethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 19797607
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9049975
2-(3-bromophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 99609358
N-[3-(3,4-dimethylphenyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 143080123
[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate
CID 91156304
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 21229354
[4-(2-azidoethoxy)-3-methoxyphenyl]methanol
CID 20769149
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 18084109
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide?
The IUPAC name of 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide (CID 152644053) is 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide.
What is the SMILES notation for 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide?
The canonical SMILES for 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide is COc1cc(CC(=O)NCCCc2cccc(C(F)(F)F)c2)ccc1OCCN=[N+]=[N-].
What is the InChIKey of 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide?
The InChIKey is ZGEFXGAYNMAHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-30-19-13-16(7-8-18(19)31-11-10-27-28-25)14-20(29)26-9-3-5-15-4-2-6-17(12-15)21(22,23)24/h2,4,6-8,12-13H,3,5,9-11,14H2,1H3,(H,26,29).
What are the key properties of 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide?
2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide has a molecular weight of 436.43 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide is sourced from PubChem (CID 152644053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).