N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H17NO4 — CID 65031834

IUPACN-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CO)CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H17NO4/c1-9(7-15)6-14-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H,14,16)
InChIKeyTXMKUSRGMZMWED-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.57
Rot. Bonds4

About N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 65031834) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID65031834
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(CO)CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H17NO4/c1-9(7-15)6-14-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H,14,16)
InChIKeyTXMKUSRGMZMWED-UHFFFAOYSA-N
XLogP0.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
(3S)-N-[(2S)-2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94777050
4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
CID 103153088
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103798757
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 65031834) is N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(CO)CNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is TXMKUSRGMZMWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(7-15)6-14-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H,14,16).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 251.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 65031834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).