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

C15H22N2O3 — CID 47216305

IUPAC1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
SMILESCCC(C)NC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O3/c1-3-11(2)17-15(18)16-7-6-12-4-5-13-14(10-12)20-9-8-19-13/h4-5,10-11H,3,6-9H2,1-2H3,(H2,16,17,18)
InChIKeyJTFBRLBZIYJEDG-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.10
Rot. Bonds5

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

1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea (PubChem CID 47216305) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
PubChem CID47216305
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
SMILESCCC(C)NC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O3/c1-3-11(2)17-15(18)16-7-6-12-4-5-13-14(10-12)20-9-8-19-13/h4-5,10-11H,3,6-9H2,1-2H3,(H2,16,17,18)
InChIKeyJTFBRLBZIYJEDG-UHFFFAOYSA-N
XLogP2.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]urea
CID 51116321
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
CID 95164698
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655644
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 113217434
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-phenylbutan-2-yl)urea
CID 86952245
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-ethoxyphenyl)urea
CID 113217501
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The IUPAC name of 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea (CID 47216305) is 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea is CCC(C)NC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
The InChIKey is JTFBRLBZIYJEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-11(2)17-15(18)16-7-6-12-4-5-13-14(10-12)20-9-8-19-13/h4-5,10-11H,3,6-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea?
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea has a molecular weight of 278.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea is sourced from PubChem (CID 47216305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).