1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea

C24H31N3O2 — CID 122195467

IUPAC1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCc1ccc(-c2cc(CNC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)no2)cc1
InChIInChI=1S/C24H31N3O2/c1-16-4-6-18(7-5-16)20-8-19(27-29-20)12-25-21(28)26-24-11-17-9-22(2,14-24)13-23(3,10-17)15-24/h4-8,17H,9-15H2,1-3H3,(H2,25,26,28)
InChIKeyIJVRCHAGOPCHJE-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.20
Rot. Bonds4

About 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea

1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea (PubChem CID 122195467) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea
PubChem CID122195467
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea
SMILESCc1ccc(-c2cc(CNC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)no2)cc1
InChIInChI=1S/C24H31N3O2/c1-16-4-6-18(7-5-16)20-8-19(27-29-20)12-25-21(28)26-24-11-17-9-22(2,14-24)13-23(3,10-17)15-24/h4-8,17H,9-15H2,1-3H3,(H2,25,26,28)
InChIKeyIJVRCHAGOPCHJE-UHFFFAOYSA-N
XLogP5.20
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea (CID 122195467) is 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea is Cc1ccc(-c2cc(CNC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)no2)cc1.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
The InChIKey is IJVRCHAGOPCHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-16-4-6-18(7-5-16)20-8-19(27-29-20)12-25-21(28)26-24-11-17-9-22(2,14-24)13-23(3,10-17)15-24/h4-8,17H,9-15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea?
1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea has a molecular weight of 393.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]urea is sourced from PubChem (CID 122195467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).