1-(2-adamantyl)-3-(4-chlorophenyl)urea

C17H21ClN2O — CID 23581963

IUPAC1-(2-adamantyl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21ClN2O/c18-14-1-3-15(4-2-14)19-17(21)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H2,19,20,21)
InChIKeyPPCYAANJCDZVIT-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.29
Rot. Bonds2

About 1-(2-adamantyl)-3-(4-chlorophenyl)urea

1-(2-adamantyl)-3-(4-chlorophenyl)urea (PubChem CID 23581963) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(4-chlorophenyl)urea
PubChem CID23581963
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name1-(2-adamantyl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21ClN2O/c18-14-1-3-15(4-2-14)19-17(21)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H2,19,20,21)
InChIKeyPPCYAANJCDZVIT-UHFFFAOYSA-N
XLogP4.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(4-chlorophenyl)urea (CID 23581963) is 1-(2-adamantyl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-(4-chlorophenyl)urea?
The InChIKey is PPCYAANJCDZVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c18-14-1-3-15(4-2-14)19-17(21)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H2,19,20,21).
What are the key properties of 1-(2-adamantyl)-3-(4-chlorophenyl)urea?
1-(2-adamantyl)-3-(4-chlorophenyl)urea has a molecular weight of 304.82 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 23581963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).