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

C20H28N2O2 — CID 2874375

IUPAC1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H28N2O2/c1-24-18-4-2-14(3-5-18)6-7-21-19(23)22-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17H,6-13H2,1H3,(H2,21,22,23)
InChIKeyXXIHOTQFZJJPEI-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.51
Rot. Bonds5

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

1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 2874375) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID2874375
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H28N2O2/c1-24-18-4-2-14(3-5-18)6-7-21-19(23)22-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17H,6-13H2,1H3,(H2,21,22,23)
InChIKeyXXIHOTQFZJJPEI-UHFFFAOYSA-N
XLogP3.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea (CID 2874375) is 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is XXIHOTQFZJJPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-24-18-4-2-14(3-5-18)6-7-21-19(23)22-20-11-15-8-16(12-20)10-17(9-15)13-20/h2-5,15-17H,6-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea?
1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 328.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 2874375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).