N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide

C16H22ClNO3 — CID 134045874

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
SMILESCCCCCCCC(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H22ClNO3/c1-2-3-4-5-6-7-16(19)18-13-11-15-14(10-12(13)17)20-8-9-21-15/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyRIAWBCINZPYEAO-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.41
Rot. Bonds7

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide (PubChem CID 134045874) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
PubChem CID134045874
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
SMILESCCCCCCCC(=O)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H22ClNO3/c1-2-3-4-5-6-7-16(19)18-13-11-15-14(10-12(13)17)20-8-9-21-15/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyRIAWBCINZPYEAO-UHFFFAOYSA-N
XLogP4.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.41
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-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 82847981
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
[6-(octadecanoylamino)-2,3-dihydro-1,4-benzodioxin-7-yl]methylphosphonic acid
CID 139843340
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 41335427
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 103831144
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(2-chloro-4-hydroxyphenyl)nonanamide
CID 65427497
N-(2,5-dichlorophenyl)hexanamide
CID 5055577

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide (CID 134045874) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide is CCCCCCCC(=O)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide?
The InChIKey is RIAWBCINZPYEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-3-4-5-6-7-16(19)18-13-11-15-14(10-12(13)17)20-8-9-21-15/h10-11H,2-9H2,1H3,(H,18,19).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide has a molecular weight of 311.81 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide is sourced from PubChem (CID 134045874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).