1-(2-adamantyl)-3-heptylurea

C18H32N2O — CID 56669515

IUPAC1-(2-adamantyl)-3-heptylurea
SMILESCCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H32N2O/c1-2-3-4-5-6-7-19-18(21)20-17-15-9-13-8-14(11-15)12-16(17)10-13/h13-17H,2-12H2,1H3,(H2,19,20,21)
InChIKeyBAZLJFJMIJLXEI-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.08
Rot. Bonds7

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

1-(2-adamantyl)-3-heptylurea (PubChem CID 56669515) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-heptylurea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-heptylurea
PubChem CID56669515
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name1-(2-adamantyl)-3-heptylurea
SMILESCCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H32N2O/c1-2-3-4-5-6-7-19-18(21)20-17-15-9-13-8-14(11-15)12-16(17)10-13/h13-17H,2-12H2,1H3,(H2,19,20,21)
InChIKeyBAZLJFJMIJLXEI-UHFFFAOYSA-N
XLogP4.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.08
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-heptylurea?
The IUPAC name of 1-(2-adamantyl)-3-heptylurea (CID 56669515) is 1-(2-adamantyl)-3-heptylurea.
What is the SMILES notation for 1-(2-adamantyl)-3-heptylurea?
The canonical SMILES for 1-(2-adamantyl)-3-heptylurea is CCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-heptylurea?
The InChIKey is BAZLJFJMIJLXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-2-3-4-5-6-7-19-18(21)20-17-15-9-13-8-14(11-15)12-16(17)10-13/h13-17H,2-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-adamantyl)-3-heptylurea?
1-(2-adamantyl)-3-heptylurea has a molecular weight of 292.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-heptylurea is sourced from PubChem (CID 56669515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).