N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine

C30H60N2O3 — CID 143934980

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine
SMILESC.CC.CC.CC.CCCCCCCC(=O)NCCc1ccc2c(c1)OCCO2.CN1CCCC1
InChIInChI=1S/C18H27NO3.C5H11N.3C2H6.CH4/c1-2-3-4-5-6-7-18(20)19-11-10-15-8-9-16-17(14-15)22-13-12-21-16;1-6-4-2-3-5-6;3*1-2;/h8-9,14H,2-7,10-13H2,1H3,(H,19,20);2-5H2,1H3;3*1-2H3;1H4
InChIKeyXZOVOTKCDQBSSA-UHFFFAOYSA-N
MW496.82 g/mol
LogP7.90
Rot. Bonds9

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine (PubChem CID 143934980) has the molecular formula C30H60N2O3 and a molecular weight of 496.82 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine
PubChem CID143934980
Molecular FormulaC30H60N2O3
Molecular Weight496.82 g/mol
Exact Mass496.46
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine
SMILESC.CC.CC.CC.CCCCCCCC(=O)NCCc1ccc2c(c1)OCCO2.CN1CCCC1
InChIInChI=1S/C18H27NO3.C5H11N.3C2H6.CH4/c1-2-3-4-5-6-7-18(20)19-11-10-15-8-9-16-17(14-15)22-13-12-21-16;1-6-4-2-3-5-6;3*1-2;/h8-9,14H,2-7,10-13H2,1H3,(H,19,20);2-5H2,1H3;3*1-2H3;1H4
InChIKeyXZOVOTKCDQBSSA-UHFFFAOYSA-N
XLogP7.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]butanamide
CID 110790414
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-1-ylpropyl)butanamide
CID 110353190
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-piperidin-1-ylsulfonylpentanamide
CID 110615629
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiourea
CID 115570867
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine (CID 143934980) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine is C.CC.CC.CC.CCCCCCCC(=O)NCCc1ccc2c(c1)OCCO2.CN1CCCC1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine?
The InChIKey is XZOVOTKCDQBSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.C5H11N.3C2H6.CH4/c1-2-3-4-5-6-7-18(20)19-11-10-15-8-9-16-17(14-15)22-13-12-21-16;1-6-4-2-3-5-6;3*1-2;/h8-9,14H,2-7,10-13H2,1H3,(H,19,20);2-5H2,1H3;3*1-2H3;1H4.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine has a molecular weight of 496.82 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]octanamide;ethane;methane;1-methylpyrrolidine is sourced from PubChem (CID 143934980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).