1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

C18H34N4O2 — CID 111508899

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCCC(NC(=O)NCC(C)(O)CCC(C)C)c1c(C)nn(C)c1C
InChIInChI=1S/C18H34N4O2/c1-8-15(16-13(4)21-22(7)14(16)5)20-17(23)19-11-18(6,24)10-9-12(2)3/h12,15,24H,8-11H2,1-7H3,(H2,19,20,23)
InChIKeyXJLLLMZNZNGPRN-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.97
Rot. Bonds8

About 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (PubChem CID 111508899) has the molecular formula C18H34N4O2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
PubChem CID111508899
Molecular FormulaC18H34N4O2
Molecular Weight338.50 g/mol
Exact Mass338.27
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCCC(NC(=O)NCC(C)(O)CCC(C)C)c1c(C)nn(C)c1C
InChIInChI=1S/C18H34N4O2/c1-8-15(16-13(4)21-22(7)14(16)5)20-17(23)19-11-18(6,24)10-9-12(2)3/h12,15,24H,8-11H2,1-7H3,(H2,19,20,23)
InChIKeyXJLLLMZNZNGPRN-UHFFFAOYSA-N
XLogP2.97
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (CID 111508899) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is CCC(NC(=O)NCC(C)(O)CCC(C)C)c1c(C)nn(C)c1C.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The InChIKey is XJLLLMZNZNGPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2/c1-8-15(16-13(4)21-22(7)14(16)5)20-17(23)19-11-18(6,24)10-9-12(2)3/h12,15,24H,8-11H2,1-7H3,(H2,19,20,23).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea has a molecular weight of 338.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111508899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).