1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea

C12H15Cl3N2O2 — CID 1475957

IUPAC1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18)
InChIKeyMPNJTIZLDHWBFX-UHFFFAOYSA-N
MW325.62 g/mol
LogP3.82
Rot. Bonds6

About 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea

1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea (PubChem CID 1475957) has the molecular formula C12H15Cl3N2O2 and a molecular weight of 325.62 g/mol. Its IUPAC name is 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea
PubChem CID1475957
Molecular FormulaC12H15Cl3N2O2
Molecular Weight325.62 g/mol
Exact Mass324.02
IUPAC Name1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(N)=O
InChIInChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18)
InChIKeyMPNJTIZLDHWBFX-UHFFFAOYSA-N
XLogP3.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea?
The IUPAC name of 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea (CID 1475957) is 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea.
What is the SMILES notation for 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea?
The canonical SMILES for 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(N)=O.
What is the InChIKey of 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea?
The InChIKey is MPNJTIZLDHWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18).
What are the key properties of 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea?
1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea has a molecular weight of 325.62 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea is sourced from PubChem (CID 1475957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).