[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

C20H26BrN2O3+ — CID 8552071

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C20H25BrN2O3/c1-13-9-18(25-4)19(26-5)10-15(13)11-23(3)12-20(24)22-17-7-6-16(21)8-14(17)2/h6-10H,11-12H2,1-5H3,(H,22,24)/p+1
InChIKeyIFLPJKJBOPZQSX-UHFFFAOYSA-O
MW422.34 g/mol
LogP2.74
Rot. Bonds7

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (PubChem CID 8552071) has the molecular formula C20H26BrN2O3+ and a molecular weight of 422.34 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
PubChem CID8552071
Molecular FormulaC20H26BrN2O3+
Molecular Weight422.34 g/mol
Exact Mass421.11
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C20H25BrN2O3/c1-13-9-18(25-4)19(26-5)10-15(13)11-23(3)12-20(24)22-17-7-6-16(21)8-14(17)2/h6-10H,11-12H2,1-5H3,(H,22,24)/p+1
InChIKeyIFLPJKJBOPZQSX-UHFFFAOYSA-O
XLogP2.74
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577
(5-bromo-2-methoxyphenyl)methyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-methylazanium
CID 9103940
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
CID 9303377
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8550925
(4,5-dimethoxy-2-methylphenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8551992
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9303422
[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550166
[2-(3-chloroanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550222
[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
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196538
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium
CID 9303360

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (CID 8552071) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is COc1cc(C)c(C[NH+](C)CC(=O)Nc2ccc(Br)cc2C)cc1OC.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The InChIKey is IFLPJKJBOPZQSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25BrN2O3/c1-13-9-18(25-4)19(26-5)10-15(13)11-23(3)12-20(24)22-17-7-6-16(21)8-14(17)2/h6-10H,11-12H2,1-5H3,(H,22,24)/p+1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium has a molecular weight of 422.34 g/mol, XLogP of 2.74, 7 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]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8552071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).