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

C14H18ClNO4 — CID 103772456

IUPAC7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H18ClNO4/c1-14(2,3-4-17)7-16-13(18)9-5-10(15)12-11(6-9)19-8-20-12/h5-6,17H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyRKVPJJVCYOFALH-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.21
Rot. Bonds5

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

7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103772456) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103772456
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H18ClNO4/c1-14(2,3-4-17)7-16-13(18)9-5-10(15)12-11(6-9)19-8-20-12/h5-6,17H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyRKVPJJVCYOFALH-UHFFFAOYSA-N
XLogP2.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
7-chloro-N-(4-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115870009
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
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
7-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 32765898
7-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 115884380
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 33248256

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide (CID 103772456) is 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide is CC(C)(CCO)CNC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is RKVPJJVCYOFALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3-4-17)7-16-13(18)9-5-10(15)12-11(6-9)19-8-20-12/h5-6,17H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of 7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 299.75 g/mol, XLogP of 2.21, 5 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-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103772456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).