1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C15H20F3N3O3 — CID 2101026

IUPAC1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCN(CC)CCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H20F3N3O3/c1-3-21(4-2)10-9-19-13(22)20-15(14(16,17)18)23-11-7-5-6-8-12(11)24-15/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyCNYDGOMSVVRCGF-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.31
Rot. Bonds6

About 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2101026) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2101026
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCCN(CC)CCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C15H20F3N3O3/c1-3-21(4-2)10-9-19-13(22)20-15(14(16,17)18)23-11-7-5-6-8-12(11)24-15/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyCNYDGOMSVVRCGF-UHFFFAOYSA-N
XLogP2.31
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2101026) is 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is CCN(CC)CCNC(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is CNYDGOMSVVRCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-3-21(4-2)10-9-19-13(22)20-15(14(16,17)18)23-11-7-5-6-8-12(11)24-15/h5-8H,3-4,9-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 347.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2101026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).