(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C18H22BrN2O3+ — CID 8818401

IUPAC(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O3/c1-21(11-13-4-9-17(24-3)16(19)10-13)12-18(22)20-14-5-7-15(23-2)8-6-14/h4-10H,11-12H2,1-3H3,(H,20,22)/p+1
InChIKeyGPVWKPVXPGQFRA-UHFFFAOYSA-O
MW394.29 g/mol
LogP2.12
Rot. Bonds7

About (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8818401) has the molecular formula C18H22BrN2O3+ and a molecular weight of 394.29 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8818401
Molecular FormulaC18H22BrN2O3+
Molecular Weight394.29 g/mol
Exact Mass393.08
IUPAC Name(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)Cc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O3/c1-21(11-13-4-9-17(24-3)16(19)10-13)12-18(22)20-14-5-7-15(23-2)8-6-14/h4-10H,11-12H2,1-3H3,(H,20,22)/p+1
InChIKeyGPVWKPVXPGQFRA-UHFFFAOYSA-O
XLogP2.12
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222891
[2-(4-ethoxyanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9266861
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8761613
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657509
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9265045
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 2512023
(3-methoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714062
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8818470
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252029
[2-(3-ethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778311

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 8818401) is (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)Cc2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is GPVWKPVXPGQFRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN2O3/c1-21(11-13-4-9-17(24-3)16(19)10-13)12-18(22)20-14-5-7-15(23-2)8-6-14/h4-10H,11-12H2,1-3H3,(H,20,22)/p+1.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
(3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 394.29 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8818401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).