1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea

C17H18N2O3 — CID 17457631

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
SMILESCC(NC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-12(14-7-8-15-16(9-14)22-11-21-15)19-17(20)18-10-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H2,18,19,20)
InChIKeyVHDRJLVCLYEGTB-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.98
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea (PubChem CID 17457631) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
PubChem CID17457631
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
SMILESCC(NC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O3/c1-12(14-7-8-15-16(9-14)22-11-21-15)19-17(20)18-10-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H2,18,19,20)
InChIKeyVHDRJLVCLYEGTB-UHFFFAOYSA-N
XLogP2.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1H-indol-2-ylmethyl)urea
CID 60603738
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea
CID 60548780
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51325897
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(furan-3-ylmethyl)urea
CID 51083677
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide
CID 55741303
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 49480430
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-naphthalen-1-yloxyethyl)urea
CID 60543898

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea (CID 17457631) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea is CC(NC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea?
The InChIKey is VHDRJLVCLYEGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(14-7-8-15-16(9-14)22-11-21-15)19-17(20)18-10-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea has a molecular weight of 298.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea is sourced from PubChem (CID 17457631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).