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

C25H32N2O5 — CID 70919237

IUPACN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)N[C@@H](Cc2ccc3c(c2)OCCO3)CN2CCCC2)cc1
InChIInChI=1S/C25H32N2O5/c1-29-21-5-7-22(8-6-21)30-13-10-25(28)26-20(18-27-11-2-3-12-27)16-19-4-9-23-24(17-19)32-15-14-31-23/h4-9,17,20H,2-3,10-16,18H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyGKTFIIZHVHIXCE-FQEVSTJZSA-N
MW440.54 g/mol
LogP3.06
Rot. Bonds10

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

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide (PubChem CID 70919237) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
PubChem CID70919237
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)N[C@@H](Cc2ccc3c(c2)OCCO3)CN2CCCC2)cc1
InChIInChI=1S/C25H32N2O5/c1-29-21-5-7-22(8-6-21)30-13-10-25(28)26-20(18-27-11-2-3-12-27)16-19-4-9-23-24(17-19)32-15-14-31-23/h4-9,17,20H,2-3,10-16,18H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyGKTFIIZHVHIXCE-FQEVSTJZSA-N
XLogP3.06
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 135225445
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 143969654
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
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
2-(4-chlorophenoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 137419296
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
CID 148852268
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 143866117
N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
CID 129295917
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]cyclopentanecarboxamide
CID 70276500

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide (CID 70919237) is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide is COc1ccc(OCCC(=O)N[C@@H](Cc2ccc3c(c2)OCCO3)CN2CCCC2)cc1.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The InChIKey is GKTFIIZHVHIXCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-29-21-5-7-22(8-6-21)30-13-10-25(28)26-20(18-27-11-2-3-12-27)16-19-4-9-23-24(17-19)32-15-14-31-23/h4-9,17,20H,2-3,10-16,18H2,1H3,(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide?
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide has a molecular weight of 440.54 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 70919237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).