N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide

C18H22BrFN2O3 — CID 55325883

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide
SMILESCC(NC(=O)NC(=O)COc1ccc(Br)cc1F)C1CC2CCC1C2
InChIInChI=1S/C18H22BrFN2O3/c1-10(14-7-11-2-3-12(14)6-11)21-18(24)22-17(23)9-25-16-5-4-13(19)8-15(16)20/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H2,21,22,23,24)
InChIKeyVBERDXYCJDULHP-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.62
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide (PubChem CID 55325883) has the molecular formula C18H22BrFN2O3 and a molecular weight of 413.29 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide
PubChem CID55325883
Molecular FormulaC18H22BrFN2O3
Molecular Weight413.29 g/mol
Exact Mass412.08
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide
SMILESCC(NC(=O)NC(=O)COc1ccc(Br)cc1F)C1CC2CCC1C2
InChIInChI=1S/C18H22BrFN2O3/c1-10(14-7-11-2-3-12(14)6-11)21-18(24)22-17(23)9-25-16-5-4-13(19)8-15(16)20/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H2,21,22,23,24)
InChIKeyVBERDXYCJDULHP-UHFFFAOYSA-N
XLogP3.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 42970246
2-(4-bromo-2-fluorophenoxy)-N-(2-methylpropylcarbamoyl)acetamide
CID 2522972
2-(4-bromo-2-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 47113835
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 98408205
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 897091
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 98370549
N-[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-tert-butyl-4-methylphenoxy)acetamide
CID 50904841
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
methyl 2-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 129377141
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 98305688
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide (CID 55325883) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide is CC(NC(=O)NC(=O)COc1ccc(Br)cc1F)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide?
The InChIKey is VBERDXYCJDULHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O3/c1-10(14-7-11-2-3-12(14)6-11)21-18(24)22-17(23)9-25-16-5-4-13(19)8-15(16)20/h4-5,8,10-12,14H,2-3,6-7,9H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide has a molecular weight of 413.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2-(4-bromo-2-fluorophenoxy)acetamide is sourced from PubChem (CID 55325883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).