1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea

C20H26N2O3 — CID 111473999

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccccc1COc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-20(2,12-13-23)15-21-19(24)22-18-11-7-6-8-16(18)14-25-17-9-4-3-5-10-17/h3-11,23H,12-15H2,1-2H3,(H2,21,22,24)
InChIKeyXWTXAQWZLCIOPE-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.80
Rot. Bonds8

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea (PubChem CID 111473999) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
PubChem CID111473999
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccccc1COc1ccccc1
InChIInChI=1S/C20H26N2O3/c1-20(2,12-13-23)15-21-19(24)22-18-11-7-6-8-16(18)14-25-17-9-4-3-5-10-17/h3-11,23H,12-15H2,1-2H3,(H2,21,22,24)
InChIKeyXWTXAQWZLCIOPE-UHFFFAOYSA-N
XLogP3.80
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
1-[2-(phenoxymethyl)phenyl]-3-propylurea
CID 60545912
1-(4-hydroxy-2-methylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 111474002
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-propan-2-yloxyphenyl)urea
CID 111473765
1-(2-hydroxyethyl)-3-[2-methyl-3-(phenoxymethyl)phenyl]urea
CID 71865833
1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473399
N-(4-hydroxy-2,2-dimethylbutyl)-2-phenoxypropanamide
CID 103825152
1-[(4-fluorophenyl)methyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 60544437
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
N-(4-hydroxy-2,2-dimethylbutyl)-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 111491182
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 60543304
N-(4-hydroxy-2,2-dimethylbutyl)-2-(2-hydroxyphenyl)acetamide
CID 103772553

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea (CID 111473999) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea is CC(C)(CCO)CNC(=O)Nc1ccccc1COc1ccccc1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea?
The InChIKey is XWTXAQWZLCIOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20(2,12-13-23)15-21-19(24)22-18-11-7-6-8-16(18)14-25-17-9-4-3-5-10-17/h3-11,23H,12-15H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea has a molecular weight of 342.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea is sourced from PubChem (CID 111473999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).