[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

C20H25BrN3O2+ — CID 9287995

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)c(Br)c1
InChIInChI=1S/C20H24BrN3O2/c1-13-8-9-18(16(21)10-13)23-20(26)12-24(4)11-19(25)22-17-7-5-6-14(2)15(17)3/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyFCVISVQDDSKHRG-UHFFFAOYSA-O
MW419.34 g/mol
LogP2.47
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9287995) has the molecular formula C20H25BrN3O2+ and a molecular weight of 419.34 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9287995
Molecular FormulaC20H25BrN3O2+
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)c(Br)c1
InChIInChI=1S/C20H24BrN3O2/c1-13-8-9-18(16(21)10-13)23-20(26)12-24(4)11-19(25)22-17-7-5-6-14(2)15(17)3/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyFCVISVQDDSKHRG-UHFFFAOYSA-O
XLogP2.47
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2699212
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287839
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287746
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]azanium
CID 9287627
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium
CID 8553092
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8710007

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (CID 9287995) is [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(C)c2C)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is FCVISVQDDSKHRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN3O2/c1-13-8-9-18(16(21)10-13)23-20(26)12-24(4)11-19(25)22-17-7-5-6-14(2)15(17)3/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 419.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9287995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).