3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide

C20H23FN2O3 — CID 95143459

IUPAC3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide
SMILESC[C@H](c1ccc2c(c1)OCCO2)N(C)CCC(=O)Nc1ccccc1F
InChIInChI=1S/C20H23FN2O3/c1-14(15-7-8-18-19(13-15)26-12-11-25-18)23(2)10-9-20(24)22-17-6-4-3-5-16(17)21/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyCPCSWTNBMGXXBB-CQSZACIVSA-N
MW358.41 g/mol
LogP3.62
Rot. Bonds6

About 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide

3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide (PubChem CID 95143459) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide
PubChem CID95143459
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide
SMILESC[C@H](c1ccc2c(c1)OCCO2)N(C)CCC(=O)Nc1ccccc1F
InChIInChI=1S/C20H23FN2O3/c1-14(15-7-8-18-19(13-15)26-12-11-25-18)23(2)10-9-20(24)22-17-6-4-3-5-16(17)21/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyCPCSWTNBMGXXBB-CQSZACIVSA-N
XLogP3.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
3-[bis(2-methylpropyl)amino]-N-(2-fluorophenyl)propanamide
CID 52675226
N-(2-fluorophenyl)-2-[methyl-[1-(4-methylphenyl)ethyl]amino]acetamide
CID 78880353
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 94139427
N-(4-chloro-2-fluorophenyl)-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 24589161
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25475559
[2-(2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872021
N-(2-fluorophenyl)-3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24588973
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
N-(2-fluorophenyl)-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136920
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2-methylphenyl)propanamide
CID 113133036
3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 51303066

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide (CID 95143459) is 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide is C[C@H](c1ccc2c(c1)OCCO2)N(C)CCC(=O)Nc1ccccc1F.
What is the InChIKey of 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide?
The InChIKey is CPCSWTNBMGXXBB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-14(15-7-8-18-19(13-15)26-12-11-25-18)23(2)10-9-20(24)22-17-6-4-3-5-16(17)21/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide?
3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide has a molecular weight of 358.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-methylamino]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 95143459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).