6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide

C17H24N2O4 — CID 70127798

IUPAC6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide
SMILESCCOc1ccc(C2(C(=O)NN)CCC3OCCOC3C2)cc1
InChIInChI=1S/C17H24N2O4/c1-2-21-13-5-3-12(4-6-13)17(16(20)19-18)8-7-14-15(11-17)23-10-9-22-14/h3-6,14-15H,2,7-11,18H2,1H3,(H,19,20)
InChIKeyXTEXKGGRHHWVDM-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.28
Rot. Bonds4

About 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide

6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide (PubChem CID 70127798) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide
PubChem CID70127798
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide
SMILESCCOc1ccc(C2(C(=O)NN)CCC3OCCOC3C2)cc1
InChIInChI=1S/C17H24N2O4/c1-2-21-13-5-3-12(4-6-13)17(16(20)19-18)8-7-14-15(11-17)23-10-9-22-14/h3-6,14-15H,2,7-11,18H2,1H3,(H,19,20)
InChIKeyXTEXKGGRHHWVDM-UHFFFAOYSA-N
XLogP1.28
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)cyclobutane-1-carbohydrazide
CID 116844292
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
1-(4-ethylphenyl)cyclobutane-1-carbohydrazide
CID 116844257
3-amino-1-(4-ethoxyphenyl)cyclopentan-1-ol
CID 80561943
N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 94829289
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-phenyloxane-4-carboxamide
CID 112822610
N-cyclopentyl-1-[4-[(4-ethoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822210
N-(4-ethoxyphenyl)-2-hydrazinyl-2-oxoacetamide
CID 17349896
1-(4-ethylsulfonylphenyl)cyclopropane-1-carbohydrazide
CID 116844192
(2R,6R)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 97333276
2-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide
CID 120789798

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide?
The IUPAC name of 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide (CID 70127798) is 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide?
The canonical SMILES for 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide is CCOc1ccc(C2(C(=O)NN)CCC3OCCOC3C2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide?
The InChIKey is XTEXKGGRHHWVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-21-13-5-3-12(4-6-13)17(16(20)19-18)8-7-14-15(11-17)23-10-9-22-14/h3-6,14-15H,2,7-11,18H2,1H3,(H,19,20).
What are the key properties of 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide?
6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide has a molecular weight of 320.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxine-6-carbohydrazide is sourced from PubChem (CID 70127798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).