[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C19H23BrFN2O+ — CID 9133902

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H22BrFN2O/c1-12(2)19(14-4-7-16(21)8-5-14)22-11-18(24)23-17-9-6-15(20)10-13(17)3/h4-10,12,19,22H,11H2,1-3H3,(H,23,24)/p+1/t19-/m1/s1
InChIKeyMZIROZYSEKAAKR-LJQANCHMSA-O
MW394.31 g/mol
LogP3.80
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9133902) has the molecular formula C19H23BrFN2O+ and a molecular weight of 394.31 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9133902
Molecular FormulaC19H23BrFN2O+
Molecular Weight394.31 g/mol
Exact Mass393.10
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1cc(Br)ccc1NC(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C19H22BrFN2O/c1-12(2)19(14-4-7-16(21)8-5-14)22-11-18(24)23-17-9-6-15(20)10-13(17)3/h4-10,12,19,22H,11H2,1-3H3,(H,23,24)/p+1/t19-/m1/s1
InChIKeyMZIROZYSEKAAKR-LJQANCHMSA-O
XLogP3.80
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133558
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369090
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9131700
[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9133638
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132012
[2-(2-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133680
N-(4-bromo-2-methylphenyl)-N'-(2,4-difluorophenyl)propanediamide
CID 108956659
N-(4-bromo-2-methylphenyl)-2-[[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methylamino]acetamide
CID 46802089
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132052
[2-(2-ethoxyanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133375
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133336
N-(4-bromo-2-methylphenyl)-2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]acetamide
CID 16609224

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9133902) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is Cc1cc(Br)ccc1NC(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is MZIROZYSEKAAKR-LJQANCHMSA-O. The full InChI is InChI=1S/C19H22BrFN2O/c1-12(2)19(14-4-7-16(21)8-5-14)22-11-18(24)23-17-9-6-15(20)10-13(17)3/h4-10,12,19,22H,11H2,1-3H3,(H,23,24)/p+1/t19-/m1/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 394.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9133902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).