1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea

C21H28N2O2 — CID 108880547

IUPAC1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC(C)Oc2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C21H28N2O2/c1-13(2)18-7-9-19(10-8-18)25-17(6)22-21(24)23-20-15(4)11-14(3)12-16(20)5/h7-13,17H,1-6H3,(H2,22,23,24)
InChIKeyJYNISAGFMVYFGT-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.28
Rot. Bonds5

About 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea

1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 108880547) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID108880547
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NC(C)Oc2ccc(C(C)C)cc2)c(C)c1
InChIInChI=1S/C21H28N2O2/c1-13(2)18-7-9-19(10-8-18)25-17(6)22-21(24)23-20-15(4)11-14(3)12-16(20)5/h7-13,17H,1-6H3,(H2,22,23,24)
InChIKeyJYNISAGFMVYFGT-UHFFFAOYSA-N
XLogP5.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 108879801
1-(2-methyl-6-propan-2-ylphenyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880470
1-[(4-methylphenyl)methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880583
1-(2-hydroxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880606
1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880750
(2S)-2-(4-chlorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 8760048
ethyl N-[2-[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108880818
1-(1,1-dimethoxypropan-2-yl)-3-(2,4,6-trimethylphenyl)urea
CID 3759516
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 51944133
(2S)-2-(4-fluorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 26074940
2-(4-methylphenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 4949931

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea (CID 108880547) is 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)NC(C)Oc2ccc(C(C)C)cc2)c(C)c1.
What is the InChIKey of 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is JYNISAGFMVYFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-13(2)18-7-9-19(10-8-18)25-17(6)22-21(24)23-20-15(4)11-14(3)12-16(20)5/h7-13,17H,1-6H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea?
1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 340.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-propan-2-ylphenoxy)ethyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 108880547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).