5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H25NO4 — CID 139405223

IUPAC5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1ccc2c(c1O)OCCO2
InChIInChI=1S/C17H25NO4/c1-16(2,3)10-17(4,5)18-15(20)11-6-7-12-14(13(11)19)22-9-8-21-12/h6-7,19H,8-10H2,1-5H3,(H,18,20)
InChIKeyILRBKXDBCKIAFJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.11
Rot. Bonds3

About 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 139405223) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID139405223
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1ccc2c(c1O)OCCO2
InChIInChI=1S/C17H25NO4/c1-16(2,3)10-17(4,5)18-15(20)11-6-7-12-14(13(11)19)22-9-8-21-12/h6-7,19H,8-10H2,1-5H3,(H,18,20)
InChIKeyILRBKXDBCKIAFJ-UHFFFAOYSA-N
XLogP3.11
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

2-hydroxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 54943331
3-chloro-4-fluoro-2-hydroxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 139405225
2-hydroxy-3-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 60724227
ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 15613478
4-tert-butyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 974128
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
2-amino-5-methyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 62509238
7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167864
N'-tert-butyl-5-ethyl-N-(2,3,4,5-tetrafluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 118643749
4-(methylamino)-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
CID 81239742
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanone
CID 117322855
2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 107026909

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 139405223) is 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)(C)CC(C)(C)NC(=O)c1ccc2c(c1O)OCCO2.
What is the InChIKey of 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ILRBKXDBCKIAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-16(2,3)10-17(4,5)18-15(20)11-6-7-12-14(13(11)19)22-9-8-21-12/h6-7,19H,8-10H2,1-5H3,(H,18,20).
What are the key properties of 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 139405223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).