1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea

C20H28N2O3 — CID 5295889

IUPAC1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(OCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H28N2O3/c1-24-17-2-4-18(5-3-17)25-7-6-21-19(23)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3,(H2,21,22,23)
InChIKeyVMJUCCKKZKZVKT-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.34
Rot. Bonds6

About 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea

1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea (PubChem CID 5295889) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
PubChem CID5295889
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
SMILESCOc1ccc(OCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H28N2O3/c1-24-17-2-4-18(5-3-17)25-7-6-21-19(23)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3,(H2,21,22,23)
InChIKeyVMJUCCKKZKZVKT-UHFFFAOYSA-N
XLogP3.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea (CID 5295889) is 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea is COc1ccc(OCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea?
The InChIKey is VMJUCCKKZKZVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-17-2-4-18(5-3-17)25-7-6-21-19(23)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea?
1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea has a molecular weight of 344.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(4-methoxyphenoxy)ethyl]urea is sourced from PubChem (CID 5295889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).