1-(2-adamantyl)-3-butylurea

C15H26N2O — CID 3420367

IUPAC1-(2-adamantyl)-3-butylurea
SMILESCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H26N2O/c1-2-3-4-16-15(18)17-14-12-6-10-5-11(8-12)9-13(14)7-10/h10-14H,2-9H2,1H3,(H2,16,17,18)
InChIKeyNOBZNFPYEBRCLC-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.91
Rot. Bonds4

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

1-(2-adamantyl)-3-butylurea (PubChem CID 3420367) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-butylurea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-butylurea
PubChem CID3420367
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-(2-adamantyl)-3-butylurea
SMILESCCCCNC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H26N2O/c1-2-3-4-16-15(18)17-14-12-6-10-5-11(8-12)9-13(14)7-10/h10-14H,2-9H2,1H3,(H2,16,17,18)
InChIKeyNOBZNFPYEBRCLC-UHFFFAOYSA-N
XLogP2.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.91
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-butylurea?
The IUPAC name of 1-(2-adamantyl)-3-butylurea (CID 3420367) is 1-(2-adamantyl)-3-butylurea.
What is the SMILES notation for 1-(2-adamantyl)-3-butylurea?
The canonical SMILES for 1-(2-adamantyl)-3-butylurea is CCCCNC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-butylurea?
The InChIKey is NOBZNFPYEBRCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-2-3-4-16-15(18)17-14-12-6-10-5-11(8-12)9-13(14)7-10/h10-14H,2-9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(2-adamantyl)-3-butylurea?
1-(2-adamantyl)-3-butylurea has a molecular weight of 250.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-butylurea is sourced from PubChem (CID 3420367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).