7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide

C12H14ClNO4 — CID 112704617

IUPAC7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(CO)N(C)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(5-15)14(2)12(16)8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7,15H,5-6H2,1-2H3
InChIKeyJOBKGDBIRUDXHM-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.52
Rot. Bonds3

About 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide

7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 112704617) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID112704617
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(CO)N(C)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(5-15)14(2)12(16)8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7,15H,5-6H2,1-2H3
InChIKeyJOBKGDBIRUDXHM-UHFFFAOYSA-N
XLogP1.52
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 115673508
5-chloro-N-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86920331
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-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
CID 113344617
2-[(7-chloro-1,3-benzodioxole-5-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62818777
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
2,6-dichloro-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 115869509
7-chloro-N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 30756448
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
7-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 103843724

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide (CID 112704617) is 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide is CC(CO)N(C)C(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is JOBKGDBIRUDXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(5-15)14(2)12(16)8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 271.70 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 112704617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).