(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

C20H25BrN3O2+ — CID 9039937

IUPAC(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)CNC(=O)C[NH+](C)Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H24BrN3O2/c1-14-5-4-6-18(15(14)2)23-19(25)11-22-20(26)13-24(3)12-16-7-9-17(21)10-8-16/h4-10H,11-13H2,1-3H3,(H,22,26)(H,23,25)/p+1
InChIKeyGJQGRLLOJJRZLU-UHFFFAOYSA-O
MW419.34 g/mol
LogP1.84
Rot. Bonds7

About (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium

(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 9039937) has the molecular formula C20H25BrN3O2+ and a molecular weight of 419.34 g/mol. Its IUPAC name is (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
PubChem CID9039937
Molecular FormulaC20H25BrN3O2+
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)CNC(=O)C[NH+](C)Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H24BrN3O2/c1-14-5-4-6-18(15(14)2)23-19(25)11-22-20(26)13-24(3)12-16-7-9-17(21)10-8-16/h4-10H,11-13H2,1-3H3,(H,22,26)(H,23,25)/p+1
InChIKeyGJQGRLLOJJRZLU-UHFFFAOYSA-O
XLogP1.84
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9042178
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024560
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432476
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434136
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8794472
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303392
(4,5-dimethoxy-2-methylphenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8551992
2-(3-bromophenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]acetamide
CID 112996725
2-[(2-bromoacetyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 55246569
N-(4-bromophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953863
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288101
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054944

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium (CID 9039937) is (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is Cc1cccc(NC(=O)CNC(=O)C[NH+](C)Cc2ccc(Br)cc2)c1C.
What is the InChIKey of (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is GJQGRLLOJJRZLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN3O2/c1-14-5-4-6-18(15(14)2)23-19(25)11-22-20(26)13-24(3)12-16-7-9-17(21)10-8-16/h4-10H,11-13H2,1-3H3,(H,22,26)(H,23,25)/p+1.
What are the key properties of (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium?
(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 419.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9039937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).