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

C17H21NO5 — CID 154861528

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NCC1(O)CCC1
InChIInChI=1S/C17H21NO5/c19-13(3-5-16(20)18-11-17(21)6-1-7-17)12-2-4-14-15(10-12)23-9-8-22-14/h2,4,10,21H,1,3,5-9,11H2,(H,18,20)
InChIKeyULSNHVDJJBMAMH-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.45
Rot. Bonds6

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide (PubChem CID 154861528) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
PubChem CID154861528
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NCC1(O)CCC1
InChIInChI=1S/C17H21NO5/c19-13(3-5-16(20)18-11-17(21)6-1-7-17)12-2-4-14-15(10-12)23-9-8-22-14/h2,4,10,21H,1,3,5-9,11H2,(H,18,20)
InChIKeyULSNHVDJJBMAMH-UHFFFAOYSA-N
XLogP1.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 111445612
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 46417934
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-(pyridin-2-ylmethyl)butanamide
CID 51155427
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-cyclopentyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 17453954
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55978571
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
CID 95767085

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide (CID 154861528) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCC1(O)CCC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide?
The InChIKey is ULSNHVDJJBMAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-13(3-5-16(20)18-11-17(21)6-1-7-17)12-2-4-14-15(10-12)23-9-8-22-14/h2,4,10,21H,1,3,5-9,11H2,(H,18,20).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide has a molecular weight of 319.36 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 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-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 154861528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).