1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one

C16H21NO3 — CID 168513808

IUPAC1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(cc1N1CCCC1)OCCO2
InChIInChI=1S/C16H21NO3/c1-2-5-14(18)12-10-15-16(20-9-8-19-15)11-13(12)17-6-3-4-7-17/h10-11H,2-9H2,1H3
InChIKeyFRUWTEYAPPFCMY-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.04
Rot. Bonds4

About 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one

1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one (PubChem CID 168513808) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
PubChem CID168513808
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
SMILESCCCC(=O)c1cc2c(cc1N1CCCC1)OCCO2
InChIInChI=1S/C16H21NO3/c1-2-5-14(18)12-10-15-16(20-9-8-19-15)11-13(12)17-6-3-4-7-17/h10-11H,2-9H2,1H3
InChIKeyFRUWTEYAPPFCMY-UHFFFAOYSA-N
XLogP3.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
1-(2-piperidin-1-ylphenyl)butan-1-one
CID 10489705
dimethyl 1-(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)azepine-2,3-dicarboxylate
CID 168648295
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
CID 43340531
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
CID 117322870
1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770188
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806798
ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate
CID 168513665
1-[4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 110800779
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
CID 82050861

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
The IUPAC name of 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one (CID 168513808) is 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one.
What is the SMILES notation for 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
The canonical SMILES for 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one is CCCC(=O)c1cc2c(cc1N1CCCC1)OCCO2.
What is the InChIKey of 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
The InChIKey is FRUWTEYAPPFCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-5-14(18)12-10-15-16(20-9-8-19-15)11-13(12)17-6-3-4-7-17/h10-11H,2-9H2,1H3.
What are the key properties of 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one?
1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one has a molecular weight of 275.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyrrolidin-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one is sourced from PubChem (CID 168513808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).