4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide

C22H26N2O4 — CID 51151559

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
SMILESCN(CCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-24(18-6-3-2-4-7-18)13-5-12-23-22(26)11-9-19(25)17-8-10-20-21(16-17)28-15-14-27-20/h2-4,6-8,10,16H,5,9,11-15H2,1H3,(H,23,26)
InChIKeyIIFZJMRSIDMFDG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.06
Rot. Bonds9

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide (PubChem CID 51151559) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
PubChem CID51151559
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
SMILESCN(CCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-24(18-6-3-2-4-7-18)13-5-12-23-22(26)11-9-19(25)17-8-10-20-21(16-17)28-15-14-27-20/h2-4,6-8,10,16H,5,9,11-15H2,1H3,(H,23,26)
InChIKeyIIFZJMRSIDMFDG-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(N-methylanilino)butyl]-4-oxobutanamide
CID 60566089
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
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 31950054
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
4-(methylamino)-N-[3-(N-methylanilino)propyl]butanamide;dihydrochloride
CID 119831619
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 51155427
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide
CID 112759477

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide (CID 51151559) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide is CN(CCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide?
The InChIKey is IIFZJMRSIDMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-24(18-6-3-2-4-7-18)13-5-12-23-22(26)11-9-19(25)17-8-10-20-21(16-17)28-15-14-27-20/h2-4,6-8,10,16H,5,9,11-15H2,1H3,(H,23,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide has a molecular weight of 382.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide is sourced from PubChem (CID 51151559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).