3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea

C17H35N3O — CID 138554809

IUPAC3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea
SMILESCCCNCCN(CCC)C(=O)NC1CCCCCCC1
InChIInChI=1S/C17H35N3O/c1-3-12-18-13-15-20(14-4-2)17(21)19-16-10-8-6-5-7-9-11-16/h16,18H,3-15H2,1-2H3,(H,19,21)
InChIKeySWSCAMHPGZVAJK-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.52
Rot. Bonds8

About 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea

3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea (PubChem CID 138554809) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea.

Molecular Properties

Compound Name3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea
PubChem CID138554809
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Name3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea
SMILESCCCNCCN(CCC)C(=O)NC1CCCCCCC1
InChIInChI=1S/C17H35N3O/c1-3-12-18-13-15-20(14-4-2)17(21)19-16-10-8-6-5-7-9-11-16/h16,18H,3-15H2,1-2H3,(H,19,21)
InChIKeySWSCAMHPGZVAJK-UHFFFAOYSA-N
XLogP3.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.52
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 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea?
The IUPAC name of 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea (CID 138554809) is 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea.
What is the SMILES notation for 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea?
The canonical SMILES for 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea is CCCNCCN(CCC)C(=O)NC1CCCCCCC1.
What is the InChIKey of 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea?
The InChIKey is SWSCAMHPGZVAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/c1-3-12-18-13-15-20(14-4-2)17(21)19-16-10-8-6-5-7-9-11-16/h16,18H,3-15H2,1-2H3,(H,19,21).
What are the key properties of 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea?
3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea has a molecular weight of 297.49 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-propyl-1-[2-(propylamino)ethyl]urea is sourced from PubChem (CID 138554809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).