1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

C16H28N2O3 — CID 71968498

IUPAC1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESCCOCCC1(CNC(=O)NC2CC3CCC2O3)CCC1
InChIInChI=1S/C16H28N2O3/c1-2-20-9-8-16(6-3-7-16)11-17-15(19)18-13-10-12-4-5-14(13)21-12/h12-14H,2-11H2,1H3,(H2,17,18,19)
InChIKeyURNLSMUOYLNNFL-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.20
Rot. Bonds7

About 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (PubChem CID 71968498) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.

Molecular Properties

Compound Name1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
PubChem CID71968498
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESCCOCCC1(CNC(=O)NC2CC3CCC2O3)CCC1
InChIInChI=1S/C16H28N2O3/c1-2-20-9-8-16(6-3-7-16)11-17-15(19)18-13-10-12-4-5-14(13)21-12/h12-14H,2-11H2,1H3,(H2,17,18,19)
InChIKeyURNLSMUOYLNNFL-UHFFFAOYSA-N
XLogP2.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The IUPAC name of 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (CID 71968498) is 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.
What is the SMILES notation for 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The canonical SMILES for 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is CCOCCC1(CNC(=O)NC2CC3CCC2O3)CCC1.
What is the InChIKey of 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The InChIKey is URNLSMUOYLNNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-20-9-8-16(6-3-7-16)11-17-15(19)18-13-10-12-4-5-14(13)21-12/h12-14H,2-11H2,1H3,(H2,17,18,19).
What are the key properties of 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea has a molecular weight of 296.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is sourced from PubChem (CID 71968498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).