1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea

C20H26N2O3 — CID 108877751

IUPAC1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)c(O)c1
InChIInChI=1S/C20H26N2O3/c1-13-7-9-18(15(10-13)20(3,4)5)25-12-21-19(24)22-16-8-6-14(2)11-17(16)23/h6-11,23H,12H2,1-5H3,(H2,21,22,24)
InChIKeyHOVQSXPOJISJHZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.46
Rot. Bonds4

About 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea (PubChem CID 108877751) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
PubChem CID108877751
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)c(O)c1
InChIInChI=1S/C20H26N2O3/c1-13-7-9-18(15(10-13)20(3,4)5)25-12-21-19(24)22-16-8-6-14(2)11-17(16)23/h6-11,23H,12H2,1-5H3,(H2,21,22,24)
InChIKeyHOVQSXPOJISJHZ-UHFFFAOYSA-N
XLogP4.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108877542
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
CID 108877793
4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]-3-hydroxybenzoic acid
CID 108766535
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea?
The IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea (CID 108877751) is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea.
What is the SMILES notation for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea?
The canonical SMILES for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea is Cc1ccc(NC(=O)NCOc2ccc(C)cc2C(C)(C)C)c(O)c1.
What is the InChIKey of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea?
The InChIKey is HOVQSXPOJISJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-7-9-18(15(10-13)20(3,4)5)25-12-21-19(24)22-16-8-6-14(2)11-17(16)23/h6-11,23H,12H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea?
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea has a molecular weight of 342.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea is sourced from PubChem (CID 108877751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).