1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea

C18H19FN2O3 — CID 42723712

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
SMILESCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19FN2O3/c1-2-20-18(22)21(10-13-3-6-15(19)7-4-13)11-14-5-8-16-17(9-14)24-12-23-16/h3-9H,2,10-12H2,1H3,(H,20,22)
InChIKeyUFDUISXHVSAMFX-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.29
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea (PubChem CID 42723712) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
PubChem CID42723712
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
SMILESCCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19FN2O3/c1-2-20-18(22)21(10-13-3-6-15(19)7-4-13)11-14-5-8-16-17(9-14)24-12-23-16/h3-9H,2,10-12H2,1H3,(H,20,22)
InChIKeyUFDUISXHVSAMFX-UHFFFAOYSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 55438165
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18088813
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-chlorophenyl)ethyl]-1-ethylurea
CID 86925059
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
CID 42725590
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea (CID 42723712) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea is CCNC(=O)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is UFDUISXHVSAMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-2-20-18(22)21(10-13-3-6-15(19)7-4-13)11-14-5-8-16-17(9-14)24-12-23-16/h3-9H,2,10-12H2,1H3,(H,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 330.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 42723712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).