1-(1-adamantyl)-3-(4-iodophenyl)urea

C17H21IN2O — CID 60638849

IUPAC1-(1-adamantyl)-3-(4-iodophenyl)urea
SMILESO=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21IN2O/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)
InChIKeyZEGLPDZVQSJBLW-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.38
Rot. Bonds2

About 1-(1-adamantyl)-3-(4-iodophenyl)urea

1-(1-adamantyl)-3-(4-iodophenyl)urea (PubChem CID 60638849) has the molecular formula C17H21IN2O and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-iodophenyl)urea
PubChem CID60638849
Molecular FormulaC17H21IN2O
Molecular Weight396.27 g/mol
Exact Mass396.07
IUPAC Name1-(1-adamantyl)-3-(4-iodophenyl)urea
SMILESO=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21IN2O/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)
InChIKeyZEGLPDZVQSJBLW-UHFFFAOYSA-N
XLogP4.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-iodophenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(4-iodophenyl)urea (CID 60638849) is 1-(1-adamantyl)-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-iodophenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-iodophenyl)urea is O=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(4-iodophenyl)urea?
The InChIKey is ZEGLPDZVQSJBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2O/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21).
What are the key properties of 1-(1-adamantyl)-3-(4-iodophenyl)urea?
1-(1-adamantyl)-3-(4-iodophenyl)urea has a molecular weight of 396.27 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-iodophenyl)urea is sourced from PubChem (CID 60638849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).