1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea

C20H28N2O2 — CID 71796892

IUPAC1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea
SMILESCC(O)(CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-19(24,17-5-3-2-4-6-17)13-21-18(23)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16,24H,7-13H2,1H3,(H2,21,22,23)
InChIKeyUKBDGBTZOXJLSI-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.16
Rot. Bonds4

About 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea

1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea (PubChem CID 71796892) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea
PubChem CID71796892
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea
SMILESCC(O)(CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H28N2O2/c1-19(24,17-5-3-2-4-6-17)13-21-18(23)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16,24H,7-13H2,1H3,(H2,21,22,23)
InChIKeyUKBDGBTZOXJLSI-UHFFFAOYSA-N
XLogP3.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea (CID 71796892) is 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea is CC(O)(CNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea?
The InChIKey is UKBDGBTZOXJLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19(24,17-5-3-2-4-6-17)13-21-18(23)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h2-6,14-16,24H,7-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea?
1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea has a molecular weight of 328.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2-hydroxy-2-phenylpropyl)urea is sourced from PubChem (CID 71796892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).