1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea

C24H49N3O — CID 139748396

IUPAC1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NN1CCCCC1(C)C
InChIInChI=1S/C24H49N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-23(28)26-27-22-19-17-20-24(27,2)3/h4-22H2,1-3H3,(H2,25,26,28)
InChIKeyXCOPWNOBTVIYOH-UHFFFAOYSA-N
MW395.68 g/mol
LogP6.95
Rot. Bonds16

About 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea

1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea (PubChem CID 139748396) has the molecular formula C24H49N3O and a molecular weight of 395.68 g/mol. Its IUPAC name is 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea.

Molecular Properties

Compound Name1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea
PubChem CID139748396
Molecular FormulaC24H49N3O
Molecular Weight395.68 g/mol
Exact Mass395.39
IUPAC Name1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NN1CCCCC1(C)C
InChIInChI=1S/C24H49N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-23(28)26-27-22-19-17-20-24(27,2)3/h4-22H2,1-3H3,(H2,25,26,28)
InChIKeyXCOPWNOBTVIYOH-UHFFFAOYSA-N
XLogP6.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 56.95
H-Bond Donors ≤ 52
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-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea?
The IUPAC name of 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea (CID 139748396) is 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea.
What is the SMILES notation for 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea?
The canonical SMILES for 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea is CCCCCCCCCCCCCCCCNC(=O)NN1CCCCC1(C)C.
What is the InChIKey of 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea?
The InChIKey is XCOPWNOBTVIYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N3O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-23(28)26-27-22-19-17-20-24(27,2)3/h4-22H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea?
1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea has a molecular weight of 395.68 g/mol, XLogP of 6.95, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpiperidin-1-yl)-3-hexadecylurea is sourced from PubChem (CID 139748396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).