1-(2-adamantyl)-3-pentylurea

C16H28N2O — CID 56669514

IUPAC1-(2-adamantyl)-3-pentylurea
SMILESCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H28N2O/c1-2-3-4-5-17-16(19)18-15-13-7-11-6-12(9-13)10-14(15)8-11/h11-15H,2-10H2,1H3,(H2,17,18,19)
InChIKeyRJFYBAMZGBEZIA-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.30
Rot. Bonds5

About 1-(2-adamantyl)-3-pentylurea

1-(2-adamantyl)-3-pentylurea (PubChem CID 56669514) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-pentylurea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-pentylurea
PubChem CID56669514
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-(2-adamantyl)-3-pentylurea
SMILESCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H28N2O/c1-2-3-4-5-17-16(19)18-15-13-7-11-6-12(9-13)10-14(15)8-11/h11-15H,2-10H2,1H3,(H2,17,18,19)
InChIKeyRJFYBAMZGBEZIA-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.30
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-(2-adamantyl)-3-pentylurea?
The IUPAC name of 1-(2-adamantyl)-3-pentylurea (CID 56669514) is 1-(2-adamantyl)-3-pentylurea.
What is the SMILES notation for 1-(2-adamantyl)-3-pentylurea?
The canonical SMILES for 1-(2-adamantyl)-3-pentylurea is CCCCCNC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-pentylurea?
The InChIKey is RJFYBAMZGBEZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-2-3-4-5-17-16(19)18-15-13-7-11-6-12(9-13)10-14(15)8-11/h11-15H,2-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(2-adamantyl)-3-pentylurea?
1-(2-adamantyl)-3-pentylurea has a molecular weight of 264.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-pentylurea is sourced from PubChem (CID 56669514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).