1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea

C23H33N3O2 — CID 90595914

IUPAC1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea
SMILESCOC1CCN(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C23H33N3O2/c1-28-21-6-8-26(9-7-21)20-4-2-19(3-5-20)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-5,16-18,21H,6-15H2,1H3,(H2,24,25,27)
InChIKeyGVSLPOKDUCSIAB-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.39
Rot. Bonds4

About 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea

1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea (PubChem CID 90595914) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea
PubChem CID90595914
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea
SMILESCOC1CCN(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C23H33N3O2/c1-28-21-6-8-26(9-7-21)20-4-2-19(3-5-20)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-5,16-18,21H,6-15H2,1H3,(H2,24,25,27)
InChIKeyGVSLPOKDUCSIAB-UHFFFAOYSA-N
XLogP4.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea (CID 90595914) is 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea is COC1CCN(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea?
The InChIKey is GVSLPOKDUCSIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-28-21-6-8-26(9-7-21)20-4-2-19(3-5-20)24-22(27)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-5,16-18,21H,6-15H2,1H3,(H2,24,25,27).
What are the key properties of 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea?
1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea has a molecular weight of 383.54 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 90595914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).