1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea

C19H26N2O3 — CID 2864841

IUPAC1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C19H26N2O3/c1-23-16-4-3-15(8-17(16)24-2)20-18(22)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyQENOFSTXPVUFDF-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.79
Rot. Bonds4

About 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea

1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea (PubChem CID 2864841) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea
PubChem CID2864841
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C19H26N2O3/c1-23-16-4-3-15(8-17(16)24-2)20-18(22)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyQENOFSTXPVUFDF-UHFFFAOYSA-N
XLogP3.79
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea (CID 2864841) is 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is QENOFSTXPVUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-23-16-4-3-15(8-17(16)24-2)20-18(22)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea?
1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 330.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 2864841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).