[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium

C19H21BrN3O2+ — CID 9001662

IUPAC[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(CC#N)cc2)cc1Br
InChIInChI=1S/C19H20BrN3O2/c1-13(15-5-8-18(25-2)17(20)11-15)22-12-19(24)23-16-6-3-14(4-7-16)9-10-21/h3-8,11,13,22H,9,12H2,1-2H3,(H,23,24)/p+1/t13-/m1/s1
InChIKeyVVUJDVOCAAZQDR-CYBMUJFWSA-O
MW403.30 g/mol
LogP2.79
Rot. Bonds7

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

[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium (PubChem CID 9001662) has the molecular formula C19H21BrN3O2+ and a molecular weight of 403.30 g/mol. Its IUPAC name is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
PubChem CID9001662
Molecular FormulaC19H21BrN3O2+
Molecular Weight403.30 g/mol
Exact Mass402.08
IUPAC Name[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
SMILESCOc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(CC#N)cc2)cc1Br
InChIInChI=1S/C19H20BrN3O2/c1-13(15-5-8-18(25-2)17(20)11-15)22-12-19(24)23-16-6-3-14(4-7-16)9-10-21/h3-8,11,13,22H,9,12H2,1-2H3,(H,23,24)/p+1/t13-/m1/s1
InChIKeyVVUJDVOCAAZQDR-CYBMUJFWSA-O
XLogP2.79
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9000991
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9001081
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001005
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 9001740
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 9031907
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9001171
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,4-dimethylanilino)-2-oxoethyl]azanium
CID 9001137
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2,5-difluoroanilino)-2-oxoethyl]azanium
CID 9001304
2-(2-bromo-4,5-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261034
[(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-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9001162

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium (CID 9001662) is [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium is COc1ccc([C@@H](C)[NH2+]CC(=O)Nc2ccc(CC#N)cc2)cc1Br.
What is the InChIKey of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium?
The InChIKey is VVUJDVOCAAZQDR-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H20BrN3O2/c1-13(15-5-8-18(25-2)17(20)11-15)22-12-19(24)23-16-6-3-14(4-7-16)9-10-21/h3-8,11,13,22H,9,12H2,1-2H3,(H,23,24)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium?
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium has a molecular weight of 403.30 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 9001662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).