[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

C20H26BrN2O2+ — CID 9494899

IUPAC[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H25BrN2O2/c1-5-25-17-9-7-16(8-10-17)13-23(4)15(3)20(24)22-19-11-6-14(2)12-18(19)21/h6-12,15H,5,13H2,1-4H3,(H,22,24)/p+1/t15-/m1/s1
InChIKeyYEOAWYUKMBETLB-OAHLLOKOSA-O
MW406.34 g/mol
LogP3.20
Rot. Bonds7

About [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (PubChem CID 9494899) has the molecular formula C20H26BrN2O2+ and a molecular weight of 406.34 g/mol. Its IUPAC name is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
PubChem CID9494899
Molecular FormulaC20H26BrN2O2+
Molecular Weight406.34 g/mol
Exact Mass405.12
IUPAC Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C20H25BrN2O2/c1-5-25-17-9-7-16(8-10-17)13-23(4)15(3)20(24)22-19-11-6-14(2)12-18(19)21/h6-12,15H,5,13H2,1-4H3,(H,22,24)/p+1/t15-/m1/s1
InChIKeyYEOAWYUKMBETLB-OAHLLOKOSA-O
XLogP3.20
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494768
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799471
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494909
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 1186028
methyl-[(4-methylphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8517438
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494947
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8515355
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761613
N-(2-bromo-4-butylphenyl)-2-(4-ethoxyphenoxy)propanamide
CID 53268112
(4-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9265127
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8798946

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium (CID 9494899) is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is CCOc1ccc(C[NH+](C)[C@H](C)C(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
The InChIKey is YEOAWYUKMBETLB-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H25BrN2O2/c1-5-25-17-9-7-16(8-10-17)13-23(4)15(3)20(24)22-19-11-6-14(2)12-18(19)21/h6-12,15H,5,13H2,1-4H3,(H,22,24)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium?
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium has a molecular weight of 406.34 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9494899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).