2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium

C13H19BrN3O3+ — CID 8842327

IUPAC2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)NC(N)=O)[NH+](C)CCOc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O3/c1-9(12(18)16-13(15)19)17(2)7-8-20-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H3,15,16,18,19)/p+1/t9-/m0/s1
InChIKeyYRPMPMWUKDXJJD-VIFPVBQESA-O
MW345.22 g/mol
LogP-0.07
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium

2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8842327) has the molecular formula C13H19BrN3O3+ and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8842327
Molecular FormulaC13H19BrN3O3+
Molecular Weight345.22 g/mol
Exact Mass344.06
IUPAC Name2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@@H](C(=O)NC(N)=O)[NH+](C)CCOc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O3/c1-9(12(18)16-13(15)19)17(2)7-8-20-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H3,15,16,18,19)/p+1/t9-/m0/s1
InChIKeyYRPMPMWUKDXJJD-VIFPVBQESA-O
XLogP-0.07
TPSA85.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl]-[2-(4-bromophenoxy)ethyl]-methylazanium
CID 8842341
2-(4-chlorophenoxy)ethyl-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-methylazanium
CID 9252222
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8790839
propan-2-yl 4-(4-bromophenoxy)-2,3-dimethylbutanoate
CID 146594299
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
2-(4-bromophenoxy)ethyl-methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]azanium
CID 8842511
(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9039859
3-(4-bromophenoxy)-N-(2-methylpropoxy)propanamide
CID 115409803
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
4-(4-bromophenoxy)butan-2-ol
CID 112686550
(2R)-1-(4-bromophenoxy)-N-methylpropan-2-amine
CID 161260305
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595573

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium (CID 8842327) is 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium is C[C@@H](C(=O)NC(N)=O)[NH+](C)CCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is YRPMPMWUKDXJJD-VIFPVBQESA-O. The full InChI is InChI=1S/C13H18BrN3O3/c1-9(12(18)16-13(15)19)17(2)7-8-20-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H3,15,16,18,19)/p+1/t9-/m0/s1.
What are the key properties of 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium?
2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 345.22 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8842327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).