2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide

C19H29NO3 — CID 86885856

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
SMILESCCCCCCC(C)NC(=O)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-14(2)20-19(21)15(3)16-9-10-17-18(13-16)23-12-11-22-17/h9-10,13-15H,4-8,11-12H2,1-3H3,(H,20,21)
InChIKeyLLOITPVOBDJXIV-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.04
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide (PubChem CID 86885856) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
PubChem CID86885856
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
SMILESCCCCCCC(C)NC(=O)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-14(2)20-19(21)15(3)16-9-10-17-18(13-16)23-12-11-22-17/h9-10,13-15H,4-8,11-12H2,1-3H3,(H,20,21)
InChIKeyLLOITPVOBDJXIV-UHFFFAOYSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
CID 98159723
6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)decan-3-yl]-3-phenylurea
CID 70230799
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
CID 86892024
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-methylheptanamide
CID 70270976

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide (CID 86885856) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide is CCCCCCC(C)NC(=O)C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide?
The InChIKey is LLOITPVOBDJXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-5-6-7-8-14(2)20-19(21)15(3)16-9-10-17-18(13-16)23-12-11-22-17/h9-10,13-15H,4-8,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide has a molecular weight of 319.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide is sourced from PubChem (CID 86885856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).