[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium

C19H22BrN2O3+ — CID 9303377

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
SMILESCOC(=O)c1ccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C19H21BrN2O3/c1-13-10-16(20)8-9-17(13)21-18(23)12-22(2)11-14-4-6-15(7-5-14)19(24)25-3/h4-10H,11-12H2,1-3H3,(H,21,23)/p+1
InChIKeyQLPVPEIHYISHCZ-UHFFFAOYSA-O
MW406.30 g/mol
LogP2.20
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium (PubChem CID 9303377) has the molecular formula C19H22BrN2O3+ and a molecular weight of 406.30 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
PubChem CID9303377
Molecular FormulaC19H22BrN2O3+
Molecular Weight406.30 g/mol
Exact Mass405.08
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
SMILESCOC(=O)c1ccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C19H21BrN2O3/c1-13-10-16(20)8-9-17(13)21-18(23)12-22(2)11-14-4-6-15(7-5-14)19(24)25-3/h4-10H,11-12H2,1-3H3,(H,21,23)/p+1
InChIKeyQLPVPEIHYISHCZ-UHFFFAOYSA-O
XLogP2.20
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024560
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
(4-fluorophenyl)methyl-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9251664
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium
CID 9303360
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303422
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332722
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium
CID 9038482
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108528189
2-acetamidoethyl-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8790467
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(methoxymethyl)benzamide
CID 17439988
methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 32701380

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium (CID 9303377) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium is COC(=O)c1ccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium?
The InChIKey is QLPVPEIHYISHCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrN2O3/c1-13-10-16(20)8-9-17(13)21-18(23)12-22(2)11-14-4-6-15(7-5-14)19(24)25-3/h4-10H,11-12H2,1-3H3,(H,21,23)/p+1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium has a molecular weight of 406.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium is sourced from PubChem (CID 9303377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).