1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea

C15H24N2O — CID 110775170

IUPAC1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C15H24N2O/c1-10-7-12(3)13(8-11(10)2)9-16-14(18)17-15(4,5)6/h7-8H,9H2,1-6H3,(H2,16,17,18)
InChIKeyBRGFVFOPZUBYGN-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.21
Rot. Bonds2

About 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea

1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea (PubChem CID 110775170) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
PubChem CID110775170
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C15H24N2O/c1-10-7-12(3)13(8-11(10)2)9-16-14(18)17-15(4,5)6/h7-8H,9H2,1-6H3,(H2,16,17,18)
InChIKeyBRGFVFOPZUBYGN-UHFFFAOYSA-N
XLogP3.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methyl]urea
CID 110775522
2,2,2-trifluoro-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115190257
N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 110783031
2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115167183
1-tert-butyl-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methyl]urea
CID 110775530
2-methyl-2-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115127969
1-tert-butyl-3-[(2-ethoxy-4-methylphenyl)methyl]urea
CID 136514356
3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115162512
2-(2,4,5-trimethylphenyl)acetohydrazide
CID 100523227
ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
CID 115141983
2-hydroxy-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpropanamide
CID 115178746
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea (CID 110775170) is 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea is Cc1cc(C)c(CNC(=O)NC(C)(C)C)cc1C.
What is the InChIKey of 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea?
The InChIKey is BRGFVFOPZUBYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-10-7-12(3)13(8-11(10)2)9-16-14(18)17-15(4,5)6/h7-8H,9H2,1-6H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea?
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea has a molecular weight of 248.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea is sourced from PubChem (CID 110775170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).