4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide

C25H23FN2O4 — CID 112836155

IUPAC4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide
SMILESO=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C25H23FN2O4/c26-21-4-2-1-3-19(21)16-27-25(30)18-7-9-20(10-8-18)28-24(29)12-6-17-5-11-22-23(15-17)32-14-13-31-22/h1-5,7-11,15H,6,12-14,16H2,(H,27,30)(H,28,29)
InChIKeyNXMAAMQGEMBHPD-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.10
Rot. Bonds7

About 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide

4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide (PubChem CID 112836155) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide
PubChem CID112836155
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide
SMILESO=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C25H23FN2O4/c26-21-4-2-1-3-19(21)16-27-25(30)18-7-9-20(10-8-18)28-24(29)12-6-17-5-11-22-23(15-17)32-14-13-31-22/h1-5,7-11,15H,6,12-14,16H2,(H,27,30)(H,28,29)
InChIKeyNXMAAMQGEMBHPD-UHFFFAOYSA-N
XLogP4.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
CID 17488745
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 18132676
N-[2-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-4-chlorobenzamide
CID 31967410
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962497
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31949495
6-N-(1,3-benzodioxol-5-yl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097797
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide (CID 112836155) is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide is O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(C(=O)NCc2ccccc2F)cc1.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide?
The InChIKey is NXMAAMQGEMBHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c26-21-4-2-1-3-19(21)16-27-25(30)18-7-9-20(10-8-18)28-24(29)12-6-17-5-11-22-23(15-17)32-14-13-31-22/h1-5,7-11,15H,6,12-14,16H2,(H,27,30)(H,28,29).
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide?
4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide has a molecular weight of 434.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 112836155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).