N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide

C25H23N3O5 — CID 86281473

IUPACN-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CCC2)c2cccc(-c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C25H23N3O5/c29-24(26-31)18-7-5-17(6-8-18)15-28(25(30)27-11-2-12-27)21-4-1-3-19(13-21)20-9-10-22-23(14-20)33-16-32-22/h1,3-10,13-14,31H,2,11-12,15-16H2,(H,26,29)
InChIKeyFXFUHVKICFGLMB-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.03
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide

N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide (PubChem CID 86281473) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
PubChem CID86281473
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
SMILESO=C(NO)c1ccc(CN(C(=O)N2CCC2)c2cccc(-c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C25H23N3O5/c29-24(26-31)18-7-5-17(6-8-18)15-28(25(30)27-11-2-12-27)21-4-1-3-19(13-21)20-9-10-22-23(14-20)33-16-32-22/h1,3-10,13-14,31H,2,11-12,15-16H2,(H,26,29)
InChIKeyFXFUHVKICFGLMB-UHFFFAOYSA-N
XLogP4.03
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
CID 158288908
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide
CID 170096833
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158141376
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894264
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925
3,3-difluoro-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 138634163
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenylphenyl)-3-piperidin-1-ylpropanamide
CID 4151500
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide;N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 159903665
N-[[4-[2-(hydroxyamino)-2-oxoethyl]phenyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 144741604
N-hydroxy-4-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 87916102
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]phenyl]prop-2-enoate
CID 10874384

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide (CID 86281473) is N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide is O=C(NO)c1ccc(CN(C(=O)N2CCC2)c2cccc(-c3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide?
The InChIKey is FXFUHVKICFGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-24(26-31)18-7-5-17(6-8-18)15-28(25(30)27-11-2-12-27)21-4-1-3-19(13-21)20-9-10-22-23(14-20)33-16-32-22/h1,3-10,13-14,31H,2,11-12,15-16H2,(H,26,29).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide?
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide is sourced from PubChem (CID 86281473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).