3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea

C19H27N3O3 — CID 100857771

IUPAC3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C19H27N3O3/c1-2-21(12-14-6-7-17-18(11-14)25-13-24-17)19(23)20-15-8-10-22-9-4-3-5-16(15)22/h6-7,11,15-16H,2-5,8-10,12-13H2,1H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyCYEFEZVMEPKYII-CVEARBPZSA-N
MW345.44 g/mol
LogP2.57
Rot. Bonds4

About 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea

3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea (PubChem CID 100857771) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea.

Molecular Properties

Compound Name3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
PubChem CID100857771
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C19H27N3O3/c1-2-21(12-14-6-7-17-18(11-14)25-13-24-17)19(23)20-15-8-10-22-9-4-3-5-16(15)22/h6-7,11,15-16H,2-5,8-10,12-13H2,1H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyCYEFEZVMEPKYII-CVEARBPZSA-N
XLogP2.57
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea with MolForge

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Related Compounds

1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 55808906
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-(1,3-benzodioxol-5-yl)-N-[(3S,4S)-4-pyrrolidin-1-yloxolan-3-yl]acetamide
CID 133266993
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-benzyl-1-(2,2-difluoroethyl)urea
CID 97082093
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylamino)-N-ethylacetamide
CID 60687458
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51241357
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
CID 86911654

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea?
The IUPAC name of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea (CID 100857771) is 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea.
What is the SMILES notation for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea?
The canonical SMILES for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea is CCN(Cc1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea?
The InChIKey is CYEFEZVMEPKYII-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-2-21(12-14-6-7-17-18(11-14)25-13-24-17)19(23)20-15-8-10-22-9-4-3-5-16(15)22/h6-7,11,15-16H,2-5,8-10,12-13H2,1H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea?
3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea has a molecular weight of 345.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-(1,3-benzodioxol-5-ylmethyl)-1-ethylurea is sourced from PubChem (CID 100857771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).