[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

C16H24BrN4O3+ — CID 9303287

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH+](C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN4O3/c1-4-7-18-16(24)20-15(23)10-21(3)9-14(22)19-13-6-5-12(17)8-11(13)2/h5-6,8H,4,7,9-10H2,1-3H3,(H,19,22)(H2,18,20,23,24)/p+1
InChIKeyXBFDOZZVXNXIKH-UHFFFAOYSA-O
MW400.30 g/mol
LogP0.45
Rot. Bonds7

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (PubChem CID 9303287) has the molecular formula C16H24BrN4O3+ and a molecular weight of 400.30 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
PubChem CID9303287
Molecular FormulaC16H24BrN4O3+
Molecular Weight400.30 g/mol
Exact Mass399.10
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH+](C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C16H23BrN4O3/c1-4-7-18-16(24)20-15(23)10-21(3)9-14(22)19-13-6-5-12(17)8-11(13)2/h5-6,8H,4,7,9-10H2,1-3H3,(H,19,22)(H2,18,20,23,24)/p+1
InChIKeyXBFDOZZVXNXIKH-UHFFFAOYSA-O
XLogP0.45
TPSA91.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium with MolForge

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Related Compounds

2-acetamidoethyl-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8790467
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303422
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]azanium
CID 8790611
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-[butyl(methyl)amino]-2-oxoethyl]-methylazanium
CID 8790463
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9036523
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-propylamino]-N-propylacetamide
CID 87018457
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 9303266
(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9103818
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(2S)-2-hydroxy-2-phenylethyl]-methylazanium
CID 9248120
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium
CID 9038482
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 9332722

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (CID 9303287) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is CCCNC(=O)NC(=O)C[NH+](C)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The InChIKey is XBFDOZZVXNXIKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23BrN4O3/c1-4-7-18-16(24)20-15(23)10-21(3)9-14(22)19-13-6-5-12(17)8-11(13)2/h5-6,8H,4,7,9-10H2,1-3H3,(H,19,22)(H2,18,20,23,24)/p+1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium has a molecular weight of 400.30 g/mol, XLogP of 0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is sourced from PubChem (CID 9303287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).