1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea

C26H41N3O — CID 10158562

IUPAC1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea
SMILESCCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccncc1
InChIInChI=1S/C26H41N3O/c1-2-3-4-13-29(25(30)28-10-5-6-21-7-11-27-12-8-21)14-9-26-18-22-15-23(19-26)17-24(16-22)20-26/h7-8,11-12,22-24H,2-6,9-10,13-20H2,1H3,(H,28,30)
InChIKeyAIUJHENHBJHHMY-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.82
Rot. Bonds11

About 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea

1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea (PubChem CID 10158562) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea
PubChem CID10158562
Molecular FormulaC26H41N3O
Molecular Weight411.63 g/mol
Exact Mass411.32
IUPAC Name1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea
SMILESCCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccncc1
InChIInChI=1S/C26H41N3O/c1-2-3-4-13-29(25(30)28-10-5-6-21-7-11-27-12-8-21)14-9-26-18-22-15-23(19-26)17-24(16-22)20-26/h7-8,11-12,22-24H,2-6,9-10,13-20H2,1H3,(H,28,30)
InChIKeyAIUJHENHBJHHMY-UHFFFAOYSA-N
XLogP5.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea?
The IUPAC name of 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea (CID 10158562) is 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea.
What is the SMILES notation for 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea?
The canonical SMILES for 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea is CCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccncc1.
What is the InChIKey of 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea?
The InChIKey is AIUJHENHBJHHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O/c1-2-3-4-13-29(25(30)28-10-5-6-21-7-11-27-12-8-21)14-9-26-18-22-15-23(19-26)17-24(16-22)20-26/h7-8,11-12,22-24H,2-6,9-10,13-20H2,1H3,(H,28,30).
What are the key properties of 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea?
1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea has a molecular weight of 411.63 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea is sourced from PubChem (CID 10158562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).