3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea

C25H28N2O2 — CID 134836537

IUPAC3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCCC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-27(2)24(28)26-19-18-23(20-12-6-3-7-13-20)25(29,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23,29H,18-19H2,1-2H3,(H,26,28)
InChIKeyMOFLLWQCMWZQAA-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.37
Rot. Bonds7

About 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea

3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea (PubChem CID 134836537) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea
PubChem CID134836537
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea
SMILESCN(C)C(=O)NCCC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-27(2)24(28)26-19-18-23(20-12-6-3-7-13-20)25(29,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23,29H,18-19H2,1-2H3,(H,26,28)
InChIKeyMOFLLWQCMWZQAA-UHFFFAOYSA-N
XLogP4.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea?
The IUPAC name of 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea (CID 134836537) is 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea?
The canonical SMILES for 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea is CN(C)C(=O)NCCC(c1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea?
The InChIKey is MOFLLWQCMWZQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-27(2)24(28)26-19-18-23(20-12-6-3-7-13-20)25(29,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23,29H,18-19H2,1-2H3,(H,26,28).
What are the key properties of 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea?
3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea has a molecular weight of 388.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,4,4-triphenylbutyl)-1,1-dimethylurea is sourced from PubChem (CID 134836537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).