1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea

C13H20N2O2 — CID 108880234

IUPAC1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCCNC(=O)NCOc1c(C)ccc(C)c1C
InChIInChI=1S/C13H20N2O2/c1-5-14-13(16)15-8-17-12-10(3)7-6-9(2)11(12)4/h6-7H,5,8H2,1-4H3,(H2,14,15,16)
InChIKeySIEXTDITDIWODG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.27
Rot. Bonds4

About 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea

1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880234) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880234
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCCNC(=O)NCOc1c(C)ccc(C)c1C
InChIInChI=1S/C13H20N2O2/c1-5-14-13(16)15-8-17-12-10(3)7-6-9(2)11(12)4/h6-7H,5,8H2,1-4H3,(H2,14,15,16)
InChIKeySIEXTDITDIWODG-UHFFFAOYSA-N
XLogP2.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880426
N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108880304
1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880146
1-[2-(4-chlorophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880427
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880431
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880371
1-(4-methyl-1,3-thiazol-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880217
methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
CID 108880175

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880234) is 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea is CCNC(=O)NCOc1c(C)ccc(C)c1C.
What is the InChIKey of 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is SIEXTDITDIWODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-14-13(16)15-8-17-12-10(3)7-6-9(2)11(12)4/h6-7H,5,8H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 236.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).