N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide

C19H21NO4 — CID 2967039

IUPACN-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
SMILESCCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
InChIInChI=1S/C19H21NO4/c1-3-16(21)14-10-17-18(24-9-8-23-17)11-15(14)20-19(22)13-6-4-12(2)5-7-13/h4-7,10-11,16,21H,3,8-9H2,1-2H3,(H,20,22)
InChIKeyXFJLJBHGZSILGC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.46
Rot. Bonds4

About N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide

N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide (PubChem CID 2967039) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
PubChem CID2967039
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC NameN-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
SMILESCCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2
InChIInChI=1S/C19H21NO4/c1-3-16(21)14-10-17-18(24-9-8-23-17)11-15(14)20-19(22)13-6-4-12(2)5-7-13/h4-7,10-11,16,21H,3,8-9H2,1-2H3,(H,20,22)
InChIKeyXFJLJBHGZSILGC-UHFFFAOYSA-N
XLogP3.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
The IUPAC name of N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide (CID 2967039) is N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide is CCC(O)c1cc2c(cc1NC(=O)c1ccc(C)cc1)OCCO2.
What is the InChIKey of N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
The InChIKey is XFJLJBHGZSILGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-16(21)14-10-17-18(24-9-8-23-17)11-15(14)20-19(22)13-6-4-12(2)5-7-13/h4-7,10-11,16,21H,3,8-9H2,1-2H3,(H,20,22).
What are the key properties of N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide?
N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide has a molecular weight of 327.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 2967039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).