7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide

C13H16ClNO4 — CID 115673508

IUPAC7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(O)CCN(C)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-8(16)3-4-15(2)13(17)9-5-10(14)12-11(6-9)18-7-19-12/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyMRKMMFHSGFZKOV-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.91
Rot. Bonds4

About 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide

7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 115673508) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID115673508
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCC(O)CCN(C)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-8(16)3-4-15(2)13(17)9-5-10(14)12-11(6-9)18-7-19-12/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyMRKMMFHSGFZKOV-UHFFFAOYSA-N
XLogP1.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
N-(3-hydroxybutyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 115673368
7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 144504191
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39859557
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170
3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 103827200
7-chloro-N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 30756448
7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 46515788

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide (CID 115673508) is 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide is CC(O)CCN(C)C(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is MRKMMFHSGFZKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(16)3-4-15(2)13(17)9-5-10(14)12-11(6-9)18-7-19-12/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 285.73 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 115673508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).