2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone

C19H19NO3 — CID 168515445

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cccc(N2CCCC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO3/c21-19(15-6-7-17-18(13-15)23-11-10-22-17)14-4-3-5-16(12-14)20-8-1-2-9-20/h3-7,12-13H,1-2,8-11H2
InChIKeyYBEHXSGOLKWHLU-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.29
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone

2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone (PubChem CID 168515445) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone
PubChem CID168515445
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cccc(N2CCCC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO3/c21-19(15-6-7-17-18(13-15)23-11-10-22-17)14-4-3-5-16(12-14)20-8-1-2-9-20/h3-7,12-13H,1-2,8-11H2
InChIKeyYBEHXSGOLKWHLU-UHFFFAOYSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331038
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(furan-2-yl)phenyl]methanone
CID 168528341
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
N-(3-chloro-2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1254488
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483682
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-morpholin-4-ylphenyl)-4-oxobutanamide
CID 110426277
morpholin-4-yl-(3-morpholin-4-ylphenyl)methanone
CID 22057964

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone (CID 168515445) is 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone is O=C(c1cccc(N2CCCC2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is YBEHXSGOLKWHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-19(15-6-7-17-18(13-15)23-11-10-22-17)14-4-3-5-16(12-14)20-8-1-2-9-20/h3-7,12-13H,1-2,8-11H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 309.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 168515445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).