[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium

C18H21BrFN2O3+ — CID 9196538

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2F)c1OC
InChIInChI=1S/C18H20BrFN2O3/c1-22(10-12-5-4-6-16(24-2)18(12)25-3)11-17(23)21-15-8-7-13(19)9-14(15)20/h4-9H,10-11H2,1-3H3,(H,21,23)/p+1
InChIKeyHETDVLGKKRXUDZ-UHFFFAOYSA-O
MW412.28 g/mol
LogP2.26
Rot. Bonds7

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 9196538) has the molecular formula C18H21BrFN2O3+ and a molecular weight of 412.28 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
PubChem CID9196538
Molecular FormulaC18H21BrFN2O3+
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2F)c1OC
InChIInChI=1S/C18H20BrFN2O3/c1-22(10-12-5-4-6-16(24-2)18(12)25-3)11-17(23)21-15-8-7-13(19)9-14(15)20/h4-9H,10-11H2,1-3H3,(H,21,23)/p+1
InChIKeyHETDVLGKKRXUDZ-UHFFFAOYSA-O
XLogP2.26
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794639
(2,3-dimethoxyphenyl)methyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2699286
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197253
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 8709121
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
(E)-N-(4-bromo-2-fluorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2111077
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196740
(2-methoxyphenyl)methyl-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 2548867
(5-bromo-2-methoxyphenyl)methyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-methylazanium
CID 9103940
N-(4-bromo-2-chlorophenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 24566360
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 53267572

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium (CID 9196538) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)Nc2ccc(Br)cc2F)c1OC.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is HETDVLGKKRXUDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20BrFN2O3/c1-22(10-12-5-4-6-16(24-2)18(12)25-3)11-17(23)21-15-8-7-13(19)9-14(15)20/h4-9H,10-11H2,1-3H3,(H,21,23)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 412.28 g/mol, XLogP of 2.26, 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-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9196538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).