1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea

C17H23N5O3 — CID 51084724

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1nncn1CC
InChIInChI=1S/C17H23N5O3/c1-3-21(17(23)18-10-16-20-19-12-22(16)4-2)11-13-5-6-14-15(9-13)25-8-7-24-14/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,18,23)
InChIKeyMNXGETAMGBLUIW-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.80
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 51084724) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID51084724
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1nncn1CC
InChIInChI=1S/C17H23N5O3/c1-3-21(17(23)18-10-16-20-19-12-22(16)4-2)11-13-5-6-14-15(9-13)25-8-7-24-14/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,18,23)
InChIKeyMNXGETAMGBLUIW-UHFFFAOYSA-N
XLogP1.80
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (CID 51084724) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is CCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1nncn1CC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is MNXGETAMGBLUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-21(17(23)18-10-16-20-19-12-22(16)4-2)11-13-5-6-14-15(9-13)25-8-7-24-14/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,18,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 345.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 51084724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).