1-(1-adamantyl)-3-(4-ethoxyphenyl)urea

C19H26N2O2 — CID 3555858

IUPAC1-(1-adamantyl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2O2/c1-2-23-17-5-3-16(4-6-17)20-18(22)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H2,20,21,22)
InChIKeyKPLXQTZYWXBIMU-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.18
Rot. Bonds4

About 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea

1-(1-adamantyl)-3-(4-ethoxyphenyl)urea (PubChem CID 3555858) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-ethoxyphenyl)urea
PubChem CID3555858
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-(1-adamantyl)-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2O2/c1-2-23-17-5-3-16(4-6-17)20-18(22)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H2,20,21,22)
InChIKeyKPLXQTZYWXBIMU-UHFFFAOYSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.18
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-(4-ethoxyphenyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea (CID 3555858) is 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea?
The InChIKey is KPLXQTZYWXBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-23-17-5-3-16(4-6-17)20-18(22)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea?
1-(1-adamantyl)-3-(4-ethoxyphenyl)urea has a molecular weight of 314.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 3555858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).