1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C15H18F3N3O4 — CID 1179237

IUPAC1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H18F3N3O4/c16-14(17,18)15(24-11-3-1-2-4-12(11)25-15)20-13(22)19-5-6-21-7-9-23-10-8-21/h1-4H,5-10H2,(H2,19,20,22)
InChIKeyFCHZCTGNJJDKCV-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.31
Rot. Bonds4

About 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 1179237) has the molecular formula C15H18F3N3O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID1179237
Molecular FormulaC15H18F3N3O4
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H18F3N3O4/c16-14(17,18)15(24-11-3-1-2-4-12(11)25-15)20-13(22)19-5-6-21-7-9-23-10-8-21/h1-4H,5-10H2,(H2,19,20,22)
InChIKeyFCHZCTGNJJDKCV-UHFFFAOYSA-N
XLogP1.31
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 1179237) is 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is FCHZCTGNJJDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4/c16-14(17,18)15(24-11-3-1-2-4-12(11)25-15)20-13(22)19-5-6-21-7-9-23-10-8-21/h1-4H,5-10H2,(H2,19,20,22).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 361.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 1179237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).