1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea

C18H24N2O3 — CID 10018650

IUPAC1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIInChI=1S/C18H24N2O3/c1-23-16-3-2-14(7-15(16)21)19-17(22)20-18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13,21H,4-6,8-10H2,1H3,(H2,19,20,22)
InChIKeyARZOXIKUTWXZQC-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.49
Rot. Bonds3

About 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea

1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea (PubChem CID 10018650) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea
PubChem CID10018650
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
InChIInChI=1S/C18H24N2O3/c1-23-16-3-2-14(7-15(16)21)19-17(22)20-18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13,21H,4-6,8-10H2,1H3,(H2,19,20,22)
InChIKeyARZOXIKUTWXZQC-UHFFFAOYSA-N
XLogP3.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea (CID 10018650) is 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea is COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O.
What is the InChIKey of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea?
The InChIKey is ARZOXIKUTWXZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-23-16-3-2-14(7-15(16)21)19-17(22)20-18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13,21H,4-6,8-10H2,1H3,(H2,19,20,22).
What are the key properties of 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea?
1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea has a molecular weight of 316.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-hydroxy-4-methoxyphenyl)urea is sourced from PubChem (CID 10018650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).