1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C20H23F3N2O3 — CID 22430328

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(CCNC(=O)Nc2ccccc2C(F)(F)F)cc1OCC
InChIInChI=1S/C20H23F3N2O3/c1-3-27-17-10-9-14(13-18(17)28-4-2)11-12-24-19(26)25-16-8-6-5-7-15(16)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyNQXOXVXQNJVBSX-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.87
Rot. Bonds8

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 22430328) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID22430328
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(CCNC(=O)Nc2ccccc2C(F)(F)F)cc1OCC
InChIInChI=1S/C20H23F3N2O3/c1-3-27-17-10-9-14(13-18(17)28-4-2)11-12-24-19(26)25-16-8-6-5-7-15(16)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,24,25,26)
InChIKeyNQXOXVXQNJVBSX-UHFFFAOYSA-N
XLogP4.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 22430328) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is CCOc1ccc(CCNC(=O)Nc2ccccc2C(F)(F)F)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NQXOXVXQNJVBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-3-27-17-10-9-14(13-18(17)28-4-2)11-12-24-19(26)25-16-8-6-5-7-15(16)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 396.41 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22430328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).