[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

C18H22BrN2O2+ — CID 8795978

IUPAC[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](CNC(=O)c2ccc(Br)cc2)[NH+](C)C)c1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(14-5-4-6-16(11-14)23-3)12-20-18(22)13-7-9-15(19)10-8-13/h4-11,17H,12H2,1-3H3,(H,20,22)/p+1/t17-/m1/s1
InChIKeyFGMYYIBFBYLYRC-QGZVFWFLSA-O
MW378.29 g/mol
LogP2.07
Rot. Bonds6

About [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 8795978) has the molecular formula C18H22BrN2O2+ and a molecular weight of 378.29 g/mol. Its IUPAC name is [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID8795978
Molecular FormulaC18H22BrN2O2+
Molecular Weight378.29 g/mol
Exact Mass377.09
IUPAC Name[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](CNC(=O)c2ccc(Br)cc2)[NH+](C)C)c1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(14-5-4-6-16(11-14)23-3)12-20-18(22)13-7-9-15(19)10-8-13/h4-11,17H,12H2,1-3H3,(H,20,22)/p+1/t17-/m1/s1
InChIKeyFGMYYIBFBYLYRC-QGZVFWFLSA-O
XLogP2.07
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(3-methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796033
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795950
[(1R)-2-benzamido-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2439282
[(1S)-2-benzamido-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2439285
[(1R)-2-[(4-bromobenzoyl)amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7692858
N-[(2S)-2-(3-methoxyphenyl)-3-phenylpropyl]benzamide
CID 11110747
4-ethyl-N-[2-methoxy-2-(3-methoxyphenyl)ethyl]benzamide
CID 90623280
4-bromo-N'-[2-(3-methoxyphenyl)acetyl]benzohydrazide
CID 26912197
[(1R)-2-[(4-butoxybenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 2433840
dimethyl-[(1S)-1-phenyl-2-[(3-phenylmethoxybenzoyl)amino]ethyl]azanium
CID 2539131
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51283227
[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 2564831

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (CID 8795978) is [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is COc1cccc([C@@H](CNC(=O)c2ccc(Br)cc2)[NH+](C)C)c1.
What is the InChIKey of [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is FGMYYIBFBYLYRC-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H21BrN2O2/c1-21(2)17(14-5-4-6-16(11-14)23-3)12-20-18(22)13-7-9-15(19)10-8-13/h4-11,17H,12H2,1-3H3,(H,20,22)/p+1/t17-/m1/s1.
What are the key properties of [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 378.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 8795978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).