1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one

C16H23NO3 — CID 132989250

IUPAC1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(CC)CC
InChIInChI=1S/C16H23NO3/c1-4-7-13(17(5-2)6-3)16(18)12-8-9-14-15(10-12)20-11-19-14/h8-10,13H,4-7,11H2,1-3H3
InChIKeyCUPSLSIMIHCVIA-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.11
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one

1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one (PubChem CID 132989250) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one
PubChem CID132989250
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(CC)CC
InChIInChI=1S/C16H23NO3/c1-4-7-13(17(5-2)6-3)16(18)12-8-9-14-15(10-12)20-11-19-14/h8-10,13H,4-7,11H2,1-3H3
InChIKeyCUPSLSIMIHCVIA-UHFFFAOYSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one (CID 132989250) is 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one is CCCC(C(=O)c1ccc2c(c1)OCO2)N(CC)CC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one?
The InChIKey is CUPSLSIMIHCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-7-13(17(5-2)6-3)16(18)12-8-9-14-15(10-12)20-11-19-14/h8-10,13H,4-7,11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one?
1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one has a molecular weight of 277.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one is sourced from PubChem (CID 132989250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).