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

C17H17FN2O3 — CID 17435733

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O3/c1-20(10-12-2-5-14(18)6-3-12)17(21)19-9-13-4-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyUNOYEQMKRKTLCN-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.90
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 17435733) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea
PubChem CID17435733
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O3/c1-20(10-12-2-5-14(18)6-3-12)17(21)19-9-13-4-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyUNOYEQMKRKTLCN-UHFFFAOYSA-N
XLogP2.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea (CID 17435733) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea is CN(Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea?
The InChIKey is UNOYEQMKRKTLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-20(10-12-2-5-14(18)6-3-12)17(21)19-9-13-4-7-15-16(8-13)23-11-22-15/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea?
3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea has a molecular weight of 316.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 17435733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).