N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide

C14H20BrFN2O3 — CID 118902195

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide
SMILESCOC(CNCC(=O)NCCc1ccc(F)c(Br)c1)OC
InChIInChI=1S/C14H20BrFN2O3/c1-20-14(21-2)9-17-8-13(19)18-6-5-10-3-4-12(16)11(15)7-10/h3-4,7,14,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyRQCSSOAHMDUFPU-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.46
Rot. Bonds9

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide (PubChem CID 118902195) has the molecular formula C14H20BrFN2O3 and a molecular weight of 363.23 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide
PubChem CID118902195
Molecular FormulaC14H20BrFN2O3
Molecular Weight363.23 g/mol
Exact Mass362.06
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide
SMILESCOC(CNCC(=O)NCCc1ccc(F)c(Br)c1)OC
InChIInChI=1S/C14H20BrFN2O3/c1-20-14(21-2)9-17-8-13(19)18-6-5-10-3-4-12(16)11(15)7-10/h3-4,7,14,17H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyRQCSSOAHMDUFPU-UHFFFAOYSA-N
XLogP1.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide (CID 118902195) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide is COC(CNCC(=O)NCCc1ccc(F)c(Br)c1)OC.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide?
The InChIKey is RQCSSOAHMDUFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O3/c1-20-14(21-2)9-17-8-13(19)18-6-5-10-3-4-12(16)11(15)7-10/h3-4,7,14,17H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide has a molecular weight of 363.23 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(2,2-dimethoxyethylamino)acetamide is sourced from PubChem (CID 118902195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).