2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide

C23H27FN2O3 — CID 86965768

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)C(C)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H27FN2O3/c1-15-12-18(24)6-7-20(15)26-9-3-4-19(14-26)25-23(27)16(2)17-5-8-21-22(13-17)29-11-10-28-21/h5-8,12-13,16,19H,3-4,9-11,14H2,1-2H3,(H,25,27)
InChIKeyKVMNHGXJUVGKOD-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.79
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide (PubChem CID 86965768) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
PubChem CID86965768
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
SMILESCc1cc(F)ccc1N1CCCC(NC(=O)C(C)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H27FN2O3/c1-15-12-18(24)6-7-20(15)26-9-3-4-19(14-26)25-23(27)16(2)17-5-8-21-22(13-17)29-11-10-28-21/h5-8,12-13,16,19H,3-4,9-11,14H2,1-2H3,(H,25,27)
InChIKeyKVMNHGXJUVGKOD-UHFFFAOYSA-N
XLogP3.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide (CID 86965768) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide is Cc1cc(F)ccc1N1CCCC(NC(=O)C(C)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide?
The InChIKey is KVMNHGXJUVGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15-12-18(24)6-7-20(15)26-9-3-4-19(14-26)25-23(27)16(2)17-5-8-21-22(13-17)29-11-10-28-21/h5-8,12-13,16,19H,3-4,9-11,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide has a molecular weight of 398.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 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-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 86965768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).