1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol

C23H29NO5 — CID 46515418

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol
SMILESCCOc1ccc(C2CCCN2CC(O)COCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H29NO5/c1-2-27-20-8-6-18(7-9-20)21-4-3-11-24(21)13-19(25)15-26-14-17-5-10-22-23(12-17)29-16-28-22/h5-10,12,19,21,25H,2-4,11,13-16H2,1H3
InChIKeyBRWQNALWOQLQBJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.53
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol

1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 46515418) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID46515418
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol
SMILESCCOc1ccc(C2CCCN2CC(O)COCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H29NO5/c1-2-27-20-8-6-18(7-9-20)21-4-3-11-24(21)13-19(25)15-26-14-17-5-10-22-23(12-17)29-16-28-22/h5-10,12,19,21,25H,2-4,11,13-16H2,1H3
InChIKeyBRWQNALWOQLQBJ-UHFFFAOYSA-N
XLogP3.53
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 51338380
1-(1,3-benzodioxol-5-ylmethoxy)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
CID 47035072
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 32523964
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 124816258
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 124733137
ethyl 3-[(2R)-3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 32525166

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol (CID 46515418) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol is CCOc1ccc(C2CCCN2CC(O)COCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is BRWQNALWOQLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-2-27-20-8-6-18(7-9-20)21-4-3-11-24(21)13-19(25)15-26-14-17-5-10-22-23(12-17)29-16-28-22/h5-10,12,19,21,25H,2-4,11,13-16H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 399.49 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 46515418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).