(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide

C20H22BrN2O3+ — CID 7390847

IUPAC(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H21BrN2O3/c1-14(23-9-11-26-12-10-23)20(25)22-18-8-7-16(21)13-17(18)19(24)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyJKGQVILYAVYPHO-AWEZNQCLSA-O
MW418.31 g/mol
LogP1.92
Rot. Bonds5

About (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide

(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide (PubChem CID 7390847) has the molecular formula C20H22BrN2O3+ and a molecular weight of 418.31 g/mol. Its IUPAC name is (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide
PubChem CID7390847
Molecular FormulaC20H22BrN2O3+
Molecular Weight418.31 g/mol
Exact Mass417.08
IUPAC Name(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C20H21BrN2O3/c1-14(23-9-11-26-12-10-23)20(25)22-18-8-7-16(21)13-17(18)19(24)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyJKGQVILYAVYPHO-AWEZNQCLSA-O
XLogP1.92
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
(2R)-N-(2-benzoyl-4-methylphenyl)-2-morpholin-4-ylpropanamide
CID 6551381
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948
N-(2-benzoyl-4-bromophenyl)naphthalene-2-carboxamide
CID 23941186
N-(2-benzoyl-4-bromophenyl)-2-methoxyacetamide
CID 166884610
(2R)-N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275850
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
N-(2-benzoyl-4-bromophenyl)-4-(dimethylsulfamoyl)benzamide
CID 1356278
N-(2-benzoylphenyl)-2-morpholin-4-ylpropanamide
CID 17461516
(2S)-N-(2-bromo-4-methylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250247
[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 139414120
N-(2-benzoyl-4-bromophenyl)-3,4-dimethoxybenzamide
CID 21204048

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide?
The IUPAC name of (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide (CID 7390847) is (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide.
What is the SMILES notation for (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide?
The canonical SMILES for (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide is C[C@@H](C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide?
The InChIKey is JKGQVILYAVYPHO-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H21BrN2O3/c1-14(23-9-11-26-12-10-23)20(25)22-18-8-7-16(21)13-17(18)19(24)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide?
(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide has a molecular weight of 418.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide is sourced from PubChem (CID 7390847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).