(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine

C24H26ClN3O5 — CID 144811301

IUPAC(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine
SMILESNC(=O)/C(=N/O)c1cc2cc(Cl)ccc2o1.c1cc2c(cc1CCCN1CCC1)OCCO2
InChIInChI=1S/C14H19NO2.C10H7ClN2O3/c1(6-15-7-2-8-15)3-12-4-5-13-14(11-12)17-10-9-16-13;11-6-1-2-7-5(3-6)4-8(16-7)9(13-15)10(12)14/h4-5,11H,1-3,6-10H2;1-4,15H,(H2,12,14)/b;13-9+
InChIKeyGJKUQVYTBAWCRU-NQEBFGKGSA-N
MW471.94 g/mol
LogP3.85
Rot. Bonds6

About (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine

(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine (PubChem CID 144811301) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine.

Molecular Properties

Compound Name(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine
PubChem CID144811301
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine
SMILESNC(=O)/C(=N/O)c1cc2cc(Cl)ccc2o1.c1cc2c(cc1CCCN1CCC1)OCCO2
InChIInChI=1S/C14H19NO2.C10H7ClN2O3/c1(6-15-7-2-8-15)3-12-4-5-13-14(11-12)17-10-9-16-13;11-6-1-2-7-5(3-6)4-8(16-7)9(13-15)10(12)14/h4-5,11H,1-3,6-10H2;1-4,15H,(H2,12,14)/b;13-9+
InChIKeyGJKUQVYTBAWCRU-NQEBFGKGSA-N
XLogP3.85
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dichloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811716
2,2-difluoro-3-naphthalen-2-ylpropanamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811446
5-chloro-N-(3-piperidin-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 58945427
2-(3-chloropyrrolo[1,2-b]pyridazin-6-yl)-2,2-difluoroacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811482
3-(4-chlorophenyl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 155273075
2-(5-chloro-1-benzofuran-2-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 123198555
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane
CID 144811268
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine
CID 143786070
2-(5-chloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;3-(4,4-difluoropiperidin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 144811296
(5-chloro-1-benzofuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 71944079

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine?
The IUPAC name of (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine (CID 144811301) is (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine.
What is the SMILES notation for (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine?
The canonical SMILES for (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine is NC(=O)/C(=N/O)c1cc2cc(Cl)ccc2o1.c1cc2c(cc1CCCN1CCC1)OCCO2.
What is the InChIKey of (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine?
The InChIKey is GJKUQVYTBAWCRU-NQEBFGKGSA-N. The full InChI is InChI=1S/C14H19NO2.C10H7ClN2O3/c1(6-15-7-2-8-15)3-12-4-5-13-14(11-12)17-10-9-16-13;11-6-1-2-7-5(3-6)4-8(16-7)9(13-15)10(12)14/h4-5,11H,1-3,6-10H2;1-4,15H,(H2,12,14)/b;13-9+.
What are the key properties of (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine?
(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine has a molecular weight of 471.94 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine is sourced from PubChem (CID 144811301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).