4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide

C20H29NO4 — CID 112759477

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide
SMILESCCCCC(CC)CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29NO4/c1-3-5-6-15(4-2)14-21-20(23)10-8-17(22)16-7-9-18-19(13-16)25-12-11-24-18/h7,9,13,15H,3-6,8,10-12,14H2,1-2H3,(H,21,23)
InChIKeyKTLXHNQXFJJIST-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.75
Rot. Bonds10

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide (PubChem CID 112759477) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide
PubChem CID112759477
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide
SMILESCCCCC(CC)CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29NO4/c1-3-5-6-15(4-2)14-21-20(23)10-8-17(22)16-7-9-18-19(13-16)25-12-11-24-18/h7,9,13,15H,3-6,8,10-12,14H2,1-2H3,(H,21,23)
InChIKeyKTLXHNQXFJJIST-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide
CID 55978666
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 60520260
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylheptan-1-one
CID 114963747
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 154861528
N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35396653
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
CID 51151559
N-[2-(2-aminoethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106116188

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide (CID 112759477) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide is CCCCC(CC)CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
The InChIKey is KTLXHNQXFJJIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-5-6-15(4-2)14-21-20(23)10-8-17(22)16-7-9-18-19(13-16)25-12-11-24-18/h7,9,13,15H,3-6,8,10-12,14H2,1-2H3,(H,21,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide has a molecular weight of 347.46 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide is sourced from PubChem (CID 112759477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).