1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea

C21H28N2O2 — CID 108877638

IUPAC1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(OCNC(=O)Nc2ccc(C)c(C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C21H28N2O2/c1-14-7-10-19(18(11-14)21(4,5)6)25-13-22-20(24)23-17-9-8-15(2)16(3)12-17/h7-12H,13H2,1-6H3,(H2,22,23,24)
InChIKeyRYNFGLVFAFRBRT-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.07
Rot. Bonds4

About 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea

1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 108877638) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
PubChem CID108877638
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(OCNC(=O)Nc2ccc(C)c(C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C21H28N2O2/c1-14-7-10-19(18(11-14)21(4,5)6)25-13-22-20(24)23-17-9-8-15(2)16(3)12-17/h7-12H,13H2,1-6H3,(H2,22,23,24)
InChIKeyRYNFGLVFAFRBRT-UHFFFAOYSA-N
XLogP5.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.07
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
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
methyl 3-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]benzoate
CID 108877793
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
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-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108877542
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-[3-(dimethylamino)propyl]urea
CID 108877652
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-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea (CID 108877638) is 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(OCNC(=O)Nc2ccc(C)c(C)c2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is RYNFGLVFAFRBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14-7-10-19(18(11-14)21(4,5)6)25-13-22-20(24)23-17-9-8-15(2)16(3)12-17/h7-12H,13H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea?
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 340.47 g/mol, XLogP of 5.07, 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-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 108877638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).