N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H21NO4 — CID 108808787

IUPACN-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCCCCCO)C1COc2ccccc2O1
InChIInChI=1S/C15H21NO4/c17-10-6-2-1-5-9-16-15(18)14-11-19-12-7-3-4-8-13(12)20-14/h3-4,7-8,14,17H,1-2,5-6,9-11H2,(H,16,18)
InChIKeyBUSSVFUSWUPVTF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.50
Rot. Bonds7

About N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 108808787) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID108808787
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC NameN-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCCCCCO)C1COc2ccccc2O1
InChIInChI=1S/C15H21NO4/c17-10-6-2-1-5-9-16-15(18)14-11-19-12-7-3-4-8-13(12)20-14/h3-4,7-8,14,17H,1-2,5-6,9-11H2,(H,16,18)
InChIKeyBUSSVFUSWUPVTF-UHFFFAOYSA-N
XLogP1.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113245084
(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94005333
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
(3S)-N-(2-cycloheptyloxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 129380053
N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134032826
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
(3R)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7242232
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 108808787) is N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCCCCCO)C1COc2ccccc2O1.
What is the InChIKey of N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BUSSVFUSWUPVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-10-6-2-1-5-9-16-15(18)14-11-19-12-7-3-4-8-13(12)20-14/h3-4,7-8,14,17H,1-2,5-6,9-11H2,(H,16,18).
What are the key properties of N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 108808787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).