1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea

C19H24N2O2 — CID 108877626

IUPAC1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
SMILESCc1ccc(OCNC(=O)Nc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C19H24N2O2/c1-14-10-11-17(16(12-14)19(2,3)4)23-13-20-18(22)21-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H2,20,21,22)
InChIKeyLXYPCAQSKADWBY-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.45
Rot. Bonds4

About 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea (PubChem CID 108877626) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
PubChem CID108877626
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
SMILESCc1ccc(OCNC(=O)Nc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C19H24N2O2/c1-14-10-11-17(16(12-14)19(2,3)4)23-13-20-18(22)21-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H2,20,21,22)
InChIKeyLXYPCAQSKADWBY-UHFFFAOYSA-N
XLogP4.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.45
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-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
CID 108877793
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108877638
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108877542
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877619
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108877667

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea?
The IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea (CID 108877626) is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea?
The canonical SMILES for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea is Cc1ccc(OCNC(=O)Nc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea?
The InChIKey is LXYPCAQSKADWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14-10-11-17(16(12-14)19(2,3)4)23-13-20-18(22)21-15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea?
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea has a molecular weight of 312.41 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea is sourced from PubChem (CID 108877626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).