2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide

C19H29NO3 — CID 86892024

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
SMILESCC(C(=O)NCCCCC(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29NO3/c1-14(18(21)20-10-6-5-9-19(2,3)4)15-7-8-16-17(13-15)23-12-11-22-16/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,20,21)
InChIKeySRQWSXQKLUVYGS-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.89
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide (PubChem CID 86892024) 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-(5,5-dimethylhexyl)propanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
PubChem CID86892024
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide
SMILESCC(C(=O)NCCCCC(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H29NO3/c1-14(18(21)20-10-6-5-9-19(2,3)4)15-7-8-16-17(13-15)23-12-11-22-16/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,20,21)
InChIKeySRQWSXQKLUVYGS-UHFFFAOYSA-N
XLogP3.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.89
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

N-[(4-tert-butylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 25222516
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-2-(4-methylphenyl)propyl]propanamide
CID 86887892
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-1,1,1-trifluoro-2-methylbutan-2-yl]propanamide
CID 95778446
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
CID 86885856
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]propanamide
CID 86885776
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86885722
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 86960863

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide (CID 86892024) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide is CC(C(=O)NCCCCC(C)(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide?
The InChIKey is SRQWSXQKLUVYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-14(18(21)20-10-6-5-9-19(2,3)4)15-7-8-16-17(13-15)23-12-11-22-16/h7-8,13-14H,5-6,9-12H2,1-4H3,(H,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,5-dimethylhexyl)propanamide has a molecular weight of 319.45 g/mol, XLogP of 3.89, 6 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-(5,5-dimethylhexyl)propanamide is sourced from PubChem (CID 86892024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).