N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

C16H24BrN2O2+ — CID 8899417

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESC[C@@H]1C[NH+](CC(=O)N[C@@H](C)c2ccc(Br)cc2)C[C@H](C)O1
InChIInChI=1S/C16H23BrN2O2/c1-11-8-19(9-12(2)21-11)10-16(20)18-13(3)14-4-6-15(17)7-5-14/h4-7,11-13H,8-10H2,1-3H3,(H,18,20)/p+1/t11-,12+,13-/m0/s1
InChIKeyZSEDJMXAUPHCJV-XQQFMLRXSA-O
MW356.28 g/mol
LogP1.32
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (PubChem CID 8899417) has the molecular formula C16H24BrN2O2+ and a molecular weight of 356.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
PubChem CID8899417
Molecular FormulaC16H24BrN2O2+
Molecular Weight356.28 g/mol
Exact Mass355.10
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESC[C@@H]1C[NH+](CC(=O)N[C@@H](C)c2ccc(Br)cc2)C[C@H](C)O1
InChIInChI=1S/C16H23BrN2O2/c1-11-8-19(9-12(2)21-11)10-16(20)18-13(3)14-4-6-15(17)7-5-14/h4-7,11-13H,8-10H2,1-3H3,(H,18,20)/p+1/t11-,12+,13-/m0/s1
InChIKeyZSEDJMXAUPHCJV-XQQFMLRXSA-O
XLogP1.32
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8962649
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897051
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994254
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
N-[(1R)-1-(4-bromophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81359105
N-[1-(4-bromophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119753177
2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62695427
(2R)-N-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 94215803
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55350026

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (CID 8899417) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is C[C@@H]1C[NH+](CC(=O)N[C@@H](C)c2ccc(Br)cc2)C[C@H](C)O1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The InChIKey is ZSEDJMXAUPHCJV-XQQFMLRXSA-O. The full InChI is InChI=1S/C16H23BrN2O2/c1-11-8-19(9-12(2)21-11)10-16(20)18-13(3)14-4-6-15(17)7-5-14/h4-7,11-13H,8-10H2,1-3H3,(H,18,20)/p+1/t11-,12+,13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide has a molecular weight of 356.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is sourced from PubChem (CID 8899417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).