(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

C13H19BrN3O2+ — CID 9039859

IUPAC(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@H](C)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)/p+1/t9-/m0/s1
InChIKeyFRLRGRGDHUKTJK-VIFPVBQESA-O
MW329.22 g/mol
LogP0.31
Rot. Bonds4

About (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium

(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9039859) has the molecular formula C13H19BrN3O2+ and a molecular weight of 329.22 g/mol. Its IUPAC name is (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
PubChem CID9039859
Molecular FormulaC13H19BrN3O2+
Molecular Weight329.22 g/mol
Exact Mass328.07
IUPAC Name(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
SMILESCNC(=O)NC(=O)[C@H](C)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)/p+1/t9-/m0/s1
InChIKeyFRLRGRGDHUKTJK-VIFPVBQESA-O
XLogP0.31
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)methyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8539666
(3-chlorophenyl)methyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9251049
(4-bromophenyl)methyl-methyl-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8540039
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251726
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8798946
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 81359398
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123694
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9221773
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123412
2-(4-bromophenoxy)ethyl-[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methylazanium
CID 8842327

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium (CID 9039859) is (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is CNC(=O)NC(=O)[C@H](C)[NH+](C)Cc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is FRLRGRGDHUKTJK-VIFPVBQESA-O. The full InChI is InChI=1S/C13H18BrN3O2/c1-9(12(18)16-13(19)15-2)17(3)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H2,15,16,18,19)/p+1/t9-/m0/s1.
What are the key properties of (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium?
(4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 329.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9039859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).