N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide

C21H18N2O3 — CID 134823958

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide
SMILESO=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)
InChIKeyFWFHXPGGGOSSPF-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.45
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide (PubChem CID 134823958) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide
PubChem CID134823958
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide
SMILESO=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)
InChIKeyFWFHXPGGGOSSPF-UHFFFAOYSA-N
XLogP3.45
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide (CID 134823958) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide is O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide?
The InChIKey is FWFHXPGGGOSSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide has a molecular weight of 346.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-pyridin-4-ylbenzamide is sourced from PubChem (CID 134823958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).