7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H16ClNO4 — CID 115870009

IUPAC7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CCO)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-13(2,3-4-16)15-12(17)8-5-9(14)11-10(6-8)18-7-19-11/h5-6,16H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyVBFRHSWYEUGHRX-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.96
Rot. Bonds4

About 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 115870009) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID115870009
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CCO)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-13(2,3-4-16)15-12(17)8-5-9(14)11-10(6-8)18-7-19-11/h5-6,16H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyVBFRHSWYEUGHRX-UHFFFAOYSA-N
XLogP1.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43500876
7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115884380
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
N-(1-amino-2-cyclopropylpropan-2-yl)-7-chloro-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119575688
6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 103843724
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
2,6-dichloro-N-(4-hydroxy-2-methylbutan-2-yl)pyridine-4-carboxamide
CID 115969021
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 115870009) is 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is CC(C)(CCO)NC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VBFRHSWYEUGHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(2,3-4-16)15-12(17)8-5-9(14)11-10(6-8)18-7-19-11/h5-6,16H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 115870009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).