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

C20H26N2O2 — CID 108877619

IUPAC3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea
SMILESCc1ccc(OCNC(=O)N(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H26N2O2/c1-15-11-12-18(17(13-15)20(2,3)4)24-14-21-19(23)22(5)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,21,23)
InChIKeyLSXWPAGAMJJBTM-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.47
Rot. Bonds4

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

3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea (PubChem CID 108877619) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea
PubChem CID108877619
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea
SMILESCc1ccc(OCNC(=O)N(C)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H26N2O2/c1-15-11-12-18(17(13-15)20(2,3)4)24-14-21-19(23)22(5)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,21,23)
InChIKeyLSXWPAGAMJJBTM-UHFFFAOYSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea 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-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-methylphenyl)urea
CID 108877472
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2-phenoxyacetamide
CID 108541189
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108877630
N-[2-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]ethyl]acetamide
CID 108877729
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[2-(3-methylphenyl)ethyl]urea
CID 108877810
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877992
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108877565
N-[(2-tert-butyl-4-methylphenoxy)methyl]-4-methylpiperazine-1-carboxamide
CID 108877592
6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
CID 108877547

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea (CID 108877619) is 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea is Cc1ccc(OCNC(=O)N(C)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea?
The InChIKey is LSXWPAGAMJJBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-11-12-18(17(13-15)20(2,3)4)24-14-21-19(23)22(5)16-9-7-6-8-10-16/h6-13H,14H2,1-5H3,(H,21,23).
What are the key properties of 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea?
3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea has a molecular weight of 326.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 108877619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).