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

C17H17FN2O3 — CID 38162398

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-20(10-13-4-7-15-16(8-13)23-11-22-15)17(21)19-9-12-2-5-14(18)6-3-12/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyRTDXMZKMNDQUII-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.90
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea (PubChem CID 38162398) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
PubChem CID38162398
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-20(10-13-4-7-15-16(8-13)23-11-22-15)17(21)19-9-12-2-5-14(18)6-3-12/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyRTDXMZKMNDQUII-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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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86984485
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
CID 30510206
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18088813
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methylurea
CID 38149909

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea (CID 38162398) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea is CN(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea?
The InChIKey is RTDXMZKMNDQUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-20(10-13-4-7-15-16(8-13)23-11-22-15)17(21)19-9-12-2-5-14(18)6-3-12/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(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 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 38162398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).