2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide

C26H27FN2O3 — CID 86935663

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide
SMILESCCCN(C(=O)C(C)c1ccc2c(c1)OCCO2)C(c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C26H27FN2O3/c1-3-13-29(25(21-5-4-12-28-17-21)19-6-9-22(27)10-7-19)26(30)18(2)20-8-11-23-24(16-20)32-15-14-31-23/h4-12,16-18,25H,3,13-15H2,1-2H3
InChIKeyZEWLOGWSFCRQNP-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.12
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide (PubChem CID 86935663) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide
PubChem CID86935663
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide
SMILESCCCN(C(=O)C(C)c1ccc2c(c1)OCCO2)C(c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C26H27FN2O3/c1-3-13-29(25(21-5-4-12-28-17-21)19-6-9-22(27)10-7-19)26(30)18(2)20-8-11-23-24(16-20)32-15-14-31-23/h4-12,16-18,25H,3,13-15H2,1-2H3
InChIKeyZEWLOGWSFCRQNP-UHFFFAOYSA-N
XLogP5.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenyl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide
CID 86935664
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
N-[2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]-N-ethylcyclopropanecarboxamide
CID 75420561
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
5-bromo-N-[(S)-(4-fluoro-3-methylphenyl)-pyridin-3-ylmethyl]-N-propylfuran-2-carboxamide
CID 95781011
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 95130191
N-[(S)-2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl]-N-ethylcyclopentene-1-carboxamide
CID 97320998
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252
(2R)-N-ethyl-2-methoxy-N-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]propanamide
CID 95624900
N-propyl-2-pyridin-3-yl-N-pyrrolidin-3-ylpropanamide
CID 119530488
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
CID 84749219
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone
CID 127323032

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide (CID 86935663) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide is CCCN(C(=O)C(C)c1ccc2c(c1)OCCO2)C(c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide?
The InChIKey is ZEWLOGWSFCRQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-3-13-29(25(21-5-4-12-28-17-21)19-6-9-22(27)10-7-19)26(30)18(2)20-8-11-23-24(16-20)32-15-14-31-23/h4-12,16-18,25H,3,13-15H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide has a molecular weight of 434.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-pyridin-3-ylmethyl]-N-propylpropanamide is sourced from PubChem (CID 86935663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).