2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide

C20H23BrFN3O3 — CID 55693983

IUPAC2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)C(C)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H23BrFN3O3/c1-12(2)24-20(27)25-16-7-4-14(5-8-16)11-23-19(26)13(3)28-18-9-6-15(22)10-17(18)21/h4-10,12-13H,11H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyCDEWKXKXCOGNGX-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.20
Rot. Bonds7

About 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide

2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide (PubChem CID 55693983) has the molecular formula C20H23BrFN3O3 and a molecular weight of 452.32 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
PubChem CID55693983
Molecular FormulaC20H23BrFN3O3
Molecular Weight452.32 g/mol
Exact Mass451.09
IUPAC Name2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)C(C)Oc2ccc(F)cc2Br)cc1
InChIInChI=1S/C20H23BrFN3O3/c1-12(2)24-20(27)25-16-7-4-14(5-8-16)11-23-19(26)13(3)28-18-9-6-15(22)10-17(18)21/h4-10,12-13H,11H2,1-3H3,(H,23,26)(H2,24,25,27)
InChIKeyCDEWKXKXCOGNGX-UHFFFAOYSA-N
XLogP4.20
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 42960788
2-(2-bromo-4-fluorophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 42990443
2-(2-bromo-4-fluorophenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 55690625
2-(2-bromo-4-fluorophenoxy)-N-[(5-bromothiophen-2-yl)methyl]propanamide
CID 55690465
2-(4-chloro-3-methylphenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55838261
2-amino-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide;hydrochloride
CID 119293088
N-(3-aminobutyl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119496943
2-(4-cyanophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46464883
2-(2-bromo-4-fluorophenoxy)-N-[2-(diethylamino)propyl]propanamide
CID 47040437
2-(2-bromo-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431551
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728755
2-(2-bromo-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829559

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide (CID 55693983) is 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide is CC(C)NC(=O)Nc1ccc(CNC(=O)C(C)Oc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
The InChIKey is CDEWKXKXCOGNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O3/c1-12(2)24-20(27)25-16-7-4-14(5-8-16)11-23-19(26)13(3)28-18-9-6-15(22)10-17(18)21/h4-10,12-13H,11H2,1-3H3,(H,23,26)(H2,24,25,27).
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide?
2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide has a molecular weight of 452.32 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 55693983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).