diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate

C24H30ClN3O5 — CID 52914048

IUPACdiethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate
SMILESCC[NH+](CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1.O.[Cl-]
InChIInChI=1S/C24H27N3O4.ClH.H2O/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30;;/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28);1H;1H2
InChIKeyFKGKZBBDJSKCIS-UHFFFAOYSA-N
MW475.97 g/mol
LogP-0.69
Rot. Bonds8

About diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate

diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate (PubChem CID 52914048) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate.

Molecular Properties

Compound Namediethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate
PubChem CID52914048
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC Namediethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate
SMILESCC[NH+](CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1.O.[Cl-]
InChIInChI=1S/C24H27N3O4.ClH.H2O/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30;;/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28);1H;1H2
InChIKeyFKGKZBBDJSKCIS-UHFFFAOYSA-N
XLogP-0.69
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
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'}

Analyze diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Givinostat
CID 9804992
Givinostat hydrochloride hydrate
CID 9804991
Givinostat hydrochloride anhydrous
CID 10095659
Methylstat
CID 53392493
[3-[3-(4-aminophenyl)-3-oxopropyl]-2,3,4,7-tetrahydro-1H-azepin-5-yl]methyl naphthalene-2-carboxylate
CID 155556406
benzyl N-[4-[[4-(2-aminocyclopropyl)phenyl]carbamoyl]phenyl]carbamate
CID 164616646
[6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[2,6-difluoro-4-(hydroxycarbamoyl)phenyl]carbamate
CID 164621113
ethyl 4-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzoyl]amino]benzoate
CID 44229057
Methyl 3-[4-[(6-carbamoylnaphthalene-2-carbonyl)amino]phenyl]benzoate
CID 57390879
Methyl 3-[4-[(6-cyanonaphthalene-2-carbonyl)amino]phenyl]benzoate
CID 57392644
Methyl 4-(naphthalene-2-carbonylamino)benzoate
CID 7719471
naphthalen-1-ylmethyl N-[3-(methylcarbamoyl)phenyl]carbamate
CID 11002143

Frequently Asked Questions

What is the IUPAC name of diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate?
The IUPAC name of diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate (CID 52914048) is diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate.
What is the SMILES notation for diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate?
The canonical SMILES for diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate is CC[NH+](CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1.O.[Cl-].
What is the InChIKey of diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate?
The InChIKey is FKGKZBBDJSKCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4.ClH.H2O/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30;;/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28);1H;1H2.
What are the key properties of diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate?
diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate has a molecular weight of 475.97 g/mol, XLogP of -0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[6-[[4-(hydroxycarbamoyl)phenyl]carbamoyloxymethyl]naphthalen-2-yl]methyl]azanium;chloride;hydrate is sourced from PubChem (CID 52914048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).