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

C18H24N2O5 — CID 110355187

IUPACN-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESCC(=O)NCCCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H24N2O5/c1-13(21)19-8-2-3-9-20-18(23)7-5-15(22)14-4-6-16-17(12-14)25-11-10-24-16/h4,6,12H,2-3,5,7-11H2,1H3,(H,19,21)(H,20,23)
InChIKeyMNMDPEBFEIYOPE-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.45
Rot. Bonds9

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

N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (PubChem CID 110355187) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
PubChem CID110355187
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC NameN-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
SMILESCC(=O)NCCCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H24N2O5/c1-13(21)19-8-2-3-9-20-18(23)7-5-15(22)14-4-6-16-17(12-14)25-11-10-24-16/h4,6,12H,2-3,5,7-11H2,1H3,(H,19,21)(H,20,23)
InChIKeyMNMDPEBFEIYOPE-UHFFFAOYSA-N
XLogP1.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
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
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-oxobutanamide
CID 55978666
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-methylanilino)propyl]-4-oxobutanamide
CID 51151559
N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide
CID 112759477
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 154861528
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 55969709
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The IUPAC name of N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide (CID 110355187) is N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide.
What is the SMILES notation for N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The canonical SMILES for N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is CC(=O)NCCCCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
The InChIKey is MNMDPEBFEIYOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(21)19-8-2-3-9-20-18(23)7-5-15(22)14-4-6-16-17(12-14)25-11-10-24-16/h4,6,12H,2-3,5,7-11H2,1H3,(H,19,21)(H,20,23).
What are the key properties of N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide?
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide has a molecular weight of 348.40 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide is sourced from PubChem (CID 110355187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).