3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea

C18H22N2O2 — CID 19817266

IUPAC3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea
SMILESCC(C)(C)NC(=O)N(O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)19-17(21)20(22)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,22H,13H2,1-3H3,(H,19,21)
InChIKeyCUKUQAKMQISMIF-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.05
Rot. Bonds3

About 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea

3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea (PubChem CID 19817266) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea
PubChem CID19817266
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea
SMILESCC(C)(C)NC(=O)N(O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)19-17(21)20(22)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,22H,13H2,1-3H3,(H,19,21)
InChIKeyCUKUQAKMQISMIF-UHFFFAOYSA-N
XLogP4.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea (CID 19817266) is 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea is CC(C)(C)NC(=O)N(O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea?
The InChIKey is CUKUQAKMQISMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)19-17(21)20(22)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,22H,13H2,1-3H3,(H,19,21).
What are the key properties of 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea?
3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea has a molecular weight of 298.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea is sourced from PubChem (CID 19817266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).