N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide

C26H34N2O6 — CID 46196108

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
SMILESCCOc1ccc(OCCC(=O)NC(CN2CCCC2)C(O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H34N2O6/c1-2-31-20-6-8-21(9-7-20)32-14-11-25(29)27-22(18-28-12-3-4-13-28)26(30)19-5-10-23-24(17-19)34-16-15-33-23/h5-10,17,22,26,30H,2-4,11-16,18H2,1H3,(H,27,29)
InChIKeyXAHNBUPFKNKTHB-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.94
Rot. Bonds11

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide (PubChem CID 46196108) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
PubChem CID46196108
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
SMILESCCOc1ccc(OCCC(=O)NC(CN2CCCC2)C(O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C26H34N2O6/c1-2-31-20-6-8-21(9-7-20)32-14-11-25(29)27-22(18-28-12-3-4-13-28)26(30)19-5-10-23-24(17-19)34-16-15-33-23/h5-10,17,22,26,30H,2-4,11-16,18H2,1H3,(H,27,29)
InChIKeyXAHNBUPFKNKTHB-UHFFFAOYSA-N
XLogP2.94
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-phosphanylphenoxy)propanamide
CID 91425185
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylpyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 158630462
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-fluorophenyl)phenyl]acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methylphenoxy)propanamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(4-methylphenyl)acetamide;N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(3-methylphenyl)phenyl]acetamide
CID 161403839
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-quinolin-4-yloxypropanamide
CID 59531034
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 162544695
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(oxan-4-yl)propanamide
CID 58369379
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
CID 149333264
N-[(1R,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59530862

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide (CID 46196108) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide is CCOc1ccc(OCCC(=O)NC(CN2CCCC2)C(O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide?
The InChIKey is XAHNBUPFKNKTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-2-31-20-6-8-21(9-7-20)32-14-11-25(29)27-22(18-28-12-3-4-13-28)26(30)19-5-10-23-24(17-19)34-16-15-33-23/h5-10,17,22,26,30H,2-4,11-16,18H2,1H3,(H,27,29).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide has a molecular weight of 470.57 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide is sourced from PubChem (CID 46196108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).