[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium

C18H22N3O4+ — CID 143389743

IUPAC[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H]([NH3+])Cc1ccc(Oc2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C18H21N3O4/c1-21(2)18(23)16(19)11-12-3-7-14(8-4-12)25-15-9-5-13(6-10-15)17(22)20-24/h3-10,16,24H,11,19H2,1-2H3,(H,20,22)/p+1/t16-/m0/s1
InChIKeyGBHCHOFMLJBHJU-INIZCTEOSA-O
MW344.39 g/mol
LogP0.84
Rot. Bonds6

About [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium

[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium (PubChem CID 143389743) has the molecular formula C18H22N3O4+ and a molecular weight of 344.39 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium
PubChem CID143389743
Molecular FormulaC18H22N3O4+
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H]([NH3+])Cc1ccc(Oc2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C18H21N3O4/c1-21(2)18(23)16(19)11-12-3-7-14(8-4-12)25-15-9-5-13(6-10-15)17(22)20-24/h3-10,16,24H,11,19H2,1-2H3,(H,20,22)/p+1/t16-/m0/s1
InChIKeyGBHCHOFMLJBHJU-INIZCTEOSA-O
XLogP0.84
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)-2-(4-methyl-N-sulfinatoanilino)-3-oxopropyl]-3-[4-(hydroxycarbamoyl)phenoxy]benzene
CID 91489850
1-[4-[3-(dimethylamino)-2-(4-methyl-N-sulfinoanilino)-3-oxopropyl]phenoxy]-3-(hydroxycarbamoyl)benzene
CID 91405936
4-[4-[3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]benzoic acid
CID 69205989
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
2-amino-3-[4-[2-[3-(hydroxyamino)-3-oxopropyl]phenoxy]phenyl]-N,N-dimethylpropanamide;hydrochloride
CID 15982716
2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
CID 58185738
N-hydroxy-4-[4-[methyl(quinazolin-4-yl)amino]phenoxy]benzamide
CID 122550258
N-hydroxy-4-[2-(methylamino)ethoxy]benzamide
CID 87613285
3-[4-[4-[(2S)-3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoic acid
CID 59751096
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
N'-hydroxy-2-[[4-[4-(2-hydroxyethoxy)phenyl]benzoyl]amino]-N,N-dimethylpropanediamide
CID 89413216

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium (CID 143389743) is [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium is CN(C)C(=O)[C@@H]([NH3+])Cc1ccc(Oc2ccc(C(=O)NO)cc2)cc1.
What is the InChIKey of [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium?
The InChIKey is GBHCHOFMLJBHJU-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21N3O4/c1-21(2)18(23)16(19)11-12-3-7-14(8-4-12)25-15-9-5-13(6-10-15)17(22)20-24/h3-10,16,24H,11,19H2,1-2H3,(H,20,22)/p+1/t16-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium?
[(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium has a molecular weight of 344.39 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-3-[4-[4-(hydroxycarbamoyl)phenoxy]phenyl]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 143389743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).