1-(1-adamantyl)-3-decylurea

C21H38N2O — CID 11151795

IUPAC1-(1-adamantyl)-3-decylurea
SMILESCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38N2O/c1-2-3-4-5-6-7-8-9-10-22-20(24)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,2-16H2,1H3,(H2,22,23,24)
InChIKeyKDYRDODPBAFNHJ-UHFFFAOYSA-N
MW334.55 g/mol
LogP5.40
Rot. Bonds10

About 1-(1-adamantyl)-3-decylurea

1-(1-adamantyl)-3-decylurea (PubChem CID 11151795) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-decylurea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-decylurea
PubChem CID11151795
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name1-(1-adamantyl)-3-decylurea
SMILESCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H38N2O/c1-2-3-4-5-6-7-8-9-10-22-20(24)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,2-16H2,1H3,(H2,22,23,24)
InChIKeyKDYRDODPBAFNHJ-UHFFFAOYSA-N
XLogP5.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(1-adamantyl)-3-decylurea?
The IUPAC name of 1-(1-adamantyl)-3-decylurea (CID 11151795) is 1-(1-adamantyl)-3-decylurea.
What is the SMILES notation for 1-(1-adamantyl)-3-decylurea?
The canonical SMILES for 1-(1-adamantyl)-3-decylurea is CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-decylurea?
The InChIKey is KDYRDODPBAFNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O/c1-2-3-4-5-6-7-8-9-10-22-20(24)23-21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19H,2-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-decylurea?
1-(1-adamantyl)-3-decylurea has a molecular weight of 334.55 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-decylurea is sourced from PubChem (CID 11151795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).