1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea

C21H30N2O2 — CID 2930063

IUPAC1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea
SMILESCOc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C21H30N2O2/c1-18-9-19(2)11-20(3,10-18)14-21(12-18,13-19)23-17(24)22-15-5-7-16(25-4)8-6-15/h5-8H,9-14H2,1-4H3,(H2,22,23,24)
InChIKeyQJFZYKBVFUUYJL-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.96
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea

1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea (PubChem CID 2930063) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea
PubChem CID2930063
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea
SMILESCOc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1
InChIInChI=1S/C21H30N2O2/c1-18-9-19(2)11-20(3,10-18)14-21(12-18,13-19)23-17(24)22-15-5-7-16(25-4)8-6-15/h5-8H,9-14H2,1-4H3,(H2,22,23,24)
InChIKeyQJFZYKBVFUUYJL-UHFFFAOYSA-N
XLogP4.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea (CID 2930063) is 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea is COc1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea?
The InChIKey is QJFZYKBVFUUYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-18-9-19(2)11-20(3,10-18)14-21(12-18,13-19)23-17(24)22-15-5-7-16(25-4)8-6-15/h5-8H,9-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea?
1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea has a molecular weight of 342.48 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(3,5,7-trimethyl-1-adamantyl)urea is sourced from PubChem (CID 2930063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).