1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea

C20H26N2O3 — CID 124741256

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21
InChIInChI=1S/C20H26N2O3/c23-20(21-11-12-4-5-18-19(8-12)25-7-6-24-18)22-17-10-13-9-16(17)15-3-1-2-14(13)15/h4-5,8,13-17H,1-3,6-7,9-11H2,(H2,21,22,23)/t13-,14+,15-,16+,17-/m1/s1
InChIKeyWAQBFMZEOXCYPA-BPKGMFCQSA-N
MW342.44 g/mol
LogP3.08
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea (PubChem CID 124741256) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
PubChem CID124741256
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21
InChIInChI=1S/C20H26N2O3/c23-20(21-11-12-4-5-18-19(8-12)25-7-6-24-18)22-17-10-13-9-16(17)15-3-1-2-14(13)15/h4-5,8,13-17H,1-3,6-7,9-11H2,(H2,21,22,23)/t13-,14+,15-,16+,17-/m1/s1
InChIKeyWAQBFMZEOXCYPA-BPKGMFCQSA-N
XLogP3.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea with MolForge

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Related Compounds

1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124839022
N-(8-tricyclo[5.2.1.02,6]decanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43503174
1-(2-phenylethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739144
1-(2-phenylethyl)-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739142
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 100856062
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)piperidin-1-yl]acetamide
CID 51077514
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 53498052

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea (CID 124741256) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea is O=C(NCc1ccc2c(c1)OCCO2)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The InChIKey is WAQBFMZEOXCYPA-BPKGMFCQSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-20(21-11-12-4-5-18-19(8-12)25-7-6-24-18)22-17-10-13-9-16(17)15-3-1-2-14(13)15/h4-5,8,13-17H,1-3,6-7,9-11H2,(H2,21,22,23)/t13-,14+,15-,16+,17-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea has a molecular weight of 342.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea is sourced from PubChem (CID 124741256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).