1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea

C20H26N2O2 — CID 108870775

IUPAC1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C20H26N2O2/c1-14-6-11-18(15(2)12-14)24-13-21-19(23)22-17-9-7-16(8-10-17)20(3,4)5/h6-12H,13H2,1-5H3,(H2,21,22,23)
InChIKeyDJXGGIKTRSRYCA-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.76
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea

1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea (PubChem CID 108870775) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
PubChem CID108870775
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C20H26N2O2/c1-14-6-11-18(15(2)12-14)24-13-21-19(23)22-17-9-7-16(8-10-17)20(3,4)5/h6-12H,13H2,1-5H3,(H2,21,22,23)
InChIKeyDJXGGIKTRSRYCA-UHFFFAOYSA-N
XLogP4.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.76
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-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870572
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-(4-tert-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877331
1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870768
1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108870558

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea (CID 108870775) is 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)Nc2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The InChIKey is DJXGGIKTRSRYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-6-11-18(15(2)12-14)24-13-21-19(23)22-17-9-7-16(8-10-17)20(3,4)5/h6-12H,13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea?
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea has a molecular weight of 326.44 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108870775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).