1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea

C26H36N2O4 — CID 59168656

IUPAC1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea
SMILESCOCC(=O)c1ccc(OC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H36N2O4/c1-31-16-24(29)20-2-6-22(7-3-20)32-23-8-4-21(5-9-23)27-25(30)28-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-3,6-7,17-19,21,23H,4-5,8-16H2,1H3,(H2,27,28,30)
InChIKeyHAAQQMVUJNBTOV-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.47
Rot. Bonds7

About 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea

1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea (PubChem CID 59168656) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea
PubChem CID59168656
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea
SMILESCOCC(=O)c1ccc(OC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H36N2O4/c1-31-16-24(29)20-2-6-22(7-3-20)32-23-8-4-21(5-9-23)27-25(30)28-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-3,6-7,17-19,21,23H,4-5,8-16H2,1H3,(H2,27,28,30)
InChIKeyHAAQQMVUJNBTOV-UHFFFAOYSA-N
XLogP4.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea (CID 59168656) is 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea is COCC(=O)c1ccc(OC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea?
The InChIKey is HAAQQMVUJNBTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-31-16-24(29)20-2-6-22(7-3-20)32-23-8-4-21(5-9-23)27-25(30)28-26-13-17-10-18(14-26)12-19(11-17)15-26/h2-3,6-7,17-19,21,23H,4-5,8-16H2,1H3,(H2,27,28,30).
What are the key properties of 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea?
1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea has a molecular weight of 440.58 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[4-(2-methoxyacetyl)phenoxy]cyclohexyl]urea is sourced from PubChem (CID 59168656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).