[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium

C19H24BrN2O2+ — CID 9001137

IUPAC[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(C)cc2C)cc1Br
InChIInChI=1S/C19H23BrN2O2/c1-12-5-7-17(13(2)9-12)22-19(23)11-21-14(3)15-6-8-18(24-4)16(20)10-15/h5-10,14,21H,11H2,1-4H3,(H,22,23)/p+1/t14-/m1/s1
InChIKeyCRUPLNUGNKSRBD-CQSZACIVSA-O
MW392.32 g/mol
LogP3.34
Rot. Bonds6

About [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium (PubChem CID 9001137) has the molecular formula C19H24BrN2O2+ and a molecular weight of 392.32 g/mol. Its IUPAC name is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
PubChem CID9001137
Molecular FormulaC19H24BrN2O2+
Molecular Weight392.32 g/mol
Exact Mass391.10
IUPAC Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(C)cc2C)cc1Br
InChIInChI=1S/C19H23BrN2O2/c1-12-5-7-17(13(2)9-12)22-19(23)11-21-14(3)15-6-8-18(24-4)16(20)10-15/h5-10,14,21H,11H2,1-4H3,(H,22,23)/p+1/t14-/m1/s1
InChIKeyCRUPLNUGNKSRBD-CQSZACIVSA-O
XLogP3.34
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001005
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3-chloro-2-methylanilino)-2-oxoethyl]azanium
CID 9000998
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9001162
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9001247
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001563

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium (CID 9001137) is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium is COc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(C)cc2C)cc1Br.
What is the InChIKey of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium?
The InChIKey is CRUPLNUGNKSRBD-CQSZACIVSA-O. The full InChI is InChI=1S/C19H23BrN2O2/c1-12-5-7-17(13(2)9-12)22-19(23)11-21-14(3)15-6-8-18(24-4)16(20)10-15/h5-10,14,21H,11H2,1-4H3,(H,22,23)/p+1/t14-/m1/s1.
What are the key properties of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium?
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium has a molecular weight of 392.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9001137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).