4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide

C20H20BrFN2O3 — CID 30797391

IUPAC4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C(=O)COc2ccc(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C20H20BrFN2O3/c1-23-20(26)14-4-2-13(3-5-14)11-24(16-7-8-16)19(25)12-27-18-9-6-15(21)10-17(18)22/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,23,26)
InChIKeyRPMBHXVMAVWNKM-UHFFFAOYSA-N
MW435.29 g/mol
LogP3.52
Rot. Bonds7

About 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide

4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide (PubChem CID 30797391) has the molecular formula C20H20BrFN2O3 and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide
PubChem CID30797391
Molecular FormulaC20H20BrFN2O3
Molecular Weight435.29 g/mol
Exact Mass434.06
IUPAC Name4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C(=O)COc2ccc(Br)cc2F)C2CC2)cc1
InChIInChI=1S/C20H20BrFN2O3/c1-23-20(26)14-4-2-13(3-5-14)11-24(16-7-8-16)19(25)12-27-18-9-6-15(21)10-17(18)22/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,23,26)
InChIKeyRPMBHXVMAVWNKM-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(2,4-difluorophenoxy)acetamide
CID 55596434
5-bromo-2-chloro-N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 33352305
N-cyclopropyl-2-(2,4-dibromophenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 26378786
4-[[[2-(2-butan-2-ylphenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide
CID 46565913
N-cyclopropyl-3,4,5-triethoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 33351847
2-(4-bromo-2-chlorophenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 46828930
4-[[[2-(4-chloro-2-methylphenoxy)acetyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 33341817
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119443331
N-cyclopropyl-4-(difluoromethoxy)-3-methoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 33349377
2-(4-bromo-2-fluorophenoxy)-N-propyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119531944
5-bromo-N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 33352211
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553015

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide (CID 30797391) is 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C(=O)COc2ccc(Br)cc2F)C2CC2)cc1.
What is the InChIKey of 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide?
The InChIKey is RPMBHXVMAVWNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O3/c1-23-20(26)14-4-2-13(3-5-14)11-24(16-7-8-16)19(25)12-27-18-9-6-15(21)10-17(18)22/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,23,26).
What are the key properties of 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide?
4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide has a molecular weight of 435.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-bromo-2-fluorophenoxy)acetyl]-cyclopropylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 30797391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).