3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea

C18H18F2N2O3 — CID 134001853

IUPAC3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)Cc1ccc(F)cc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18F2N2O3/c1-11(12-4-6-16-17(7-12)25-10-24-16)21-18(23)22(2)9-13-3-5-14(19)8-15(13)20/h3-8,11H,9-10H2,1-2H3,(H,21,23)
InChIKeyJLNNVZGBUKZXSU-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.60
Rot. Bonds4

About 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea

3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea (PubChem CID 134001853) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea
PubChem CID134001853
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)Cc1ccc(F)cc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18F2N2O3/c1-11(12-4-6-16-17(7-12)25-10-24-16)21-18(23)22(2)9-13-3-5-14(19)8-15(13)20/h3-8,11H,9-10H2,1-2H3,(H,21,23)
InChIKeyJLNNVZGBUKZXSU-UHFFFAOYSA-N
XLogP3.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
CID 51326047
1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 55541921
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-bromo-4-fluorophenoxy)acetamide
CID 18143447
1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43689420
3-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea
CID 135920679

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea (CID 134001853) is 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea is CC(NC(=O)N(C)Cc1ccc(F)cc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea?
The InChIKey is JLNNVZGBUKZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-11(12-4-6-16-17(7-12)25-10-24-16)21-18(23)22(2)9-13-3-5-14(19)8-15(13)20/h3-8,11H,9-10H2,1-2H3,(H,21,23).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea?
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea has a molecular weight of 348.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 134001853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).