1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one

C19H21NO3 — CID 171976461

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO3/c1-20(2)16-7-3-14(4-8-16)5-9-17(21)15-6-10-18-19(13-15)23-12-11-22-18/h3-4,6-8,10,13H,5,9,11-12H2,1-2H3
InChIKeyNZOVJQOMBLNATE-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.34
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one (PubChem CID 171976461) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
PubChem CID171976461
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO3/c1-20(2)16-7-3-14(4-8-16)5-9-17(21)15-6-10-18-19(13-15)23-12-11-22-18/h3-4,6-8,10,13H,5,9,11-12H2,1-2H3
InChIKeyNZOVJQOMBLNATE-UHFFFAOYSA-N
XLogP3.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylpropan-1-one
CID 105094185
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68769341
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 41388522
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483689
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]ethanone
CID 110827825

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one (CID 171976461) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one is CN(C)c1ccc(CCC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one?
The InChIKey is NZOVJQOMBLNATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20(2)16-7-3-14(4-8-16)5-9-17(21)15-6-10-18-19(13-15)23-12-11-22-18/h3-4,6-8,10,13H,5,9,11-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one has a molecular weight of 311.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one is sourced from PubChem (CID 171976461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).