3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea

C18H20N2O4 — CID 27516330

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4/c1-20(9-10-22-15-5-3-2-4-6-15)18(21)19-12-14-7-8-16-17(11-14)24-13-23-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21)
InChIKeyKBXZONGJXYWLQD-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.64
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea

3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea (PubChem CID 27516330) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
PubChem CID27516330
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
SMILESCN(CCOc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O4/c1-20(9-10-22-15-5-3-2-4-6-15)18(21)19-12-14-7-8-16-17(11-14)24-13-23-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21)
InChIKeyKBXZONGJXYWLQD-UHFFFAOYSA-N
XLogP2.64
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(4-methylphenyl)methyl]-1-(2-phenoxyethyl)urea
CID 27517654
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274227
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-bromophenoxy)ethyl-methylamino]propanamide
CID 40898700
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86984485
3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
CID 10245009
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea (CID 27516330) is 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea is CN(CCOc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
The InChIKey is KBXZONGJXYWLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-20(9-10-22-15-5-3-2-4-6-15)18(21)19-12-14-7-8-16-17(11-14)24-13-23-16/h2-8,11H,9-10,12-13H2,1H3,(H,19,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea?
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea has a molecular weight of 328.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea is sourced from PubChem (CID 27516330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).