7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C12H14ClNO3 — CID 39754944

IUPAC7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO3/c1-7(2)5-14-12(15)8-3-9(13)11-10(4-8)16-6-17-11/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeySHTGTPXUHRODSK-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.45
Rot. Bonds3

About 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 39754944) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID39754944
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CNC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO3/c1-7(2)5-14-12(15)8-3-9(13)11-10(4-8)16-6-17-11/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeySHTGTPXUHRODSK-UHFFFAOYSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 34730057
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 46515788
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
7-chloro-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51953808
7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51265230
7-chloro-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46422139
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
7-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103772456
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 34834045

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 39754944) is 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CC(C)CNC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is SHTGTPXUHRODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(2)5-14-12(15)8-3-9(13)11-10(4-8)16-6-17-11/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 255.70 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39754944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).