3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one

C18H19NO4 — CID 766936

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCNc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19NO4/c1-21-15-5-2-13(3-6-15)16(20)8-9-19-14-4-7-17-18(12-14)23-11-10-22-17/h2-7,12,19H,8-11H2,1H3
InChIKeyHRNNZVHTFLJHCY-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.15
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 766936) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one
PubChem CID766936
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCNc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H19NO4/c1-21-15-5-2-13(3-6-15)16(20)8-9-19-14-4-7-17-18(12-14)23-11-10-22-17/h2-7,12,19H,8-11H2,1H3
InChIKeyHRNNZVHTFLJHCY-UHFFFAOYSA-N
XLogP3.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one (CID 766936) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCNc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is HRNNZVHTFLJHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-15-5-2-13(3-6-15)16(20)8-9-19-14-4-7-17-18(12-14)23-11-10-22-17/h2-7,12,19H,8-11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 766936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).