1-(2-chloroethyl)-3-octylurea

C11H23ClN2O — CID 19317734

IUPAC1-(2-chloroethyl)-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCl
InChIInChI=1S/C11H23ClN2O/c1-2-3-4-5-6-7-9-13-11(15)14-10-8-12/h2-10H2,1H3,(H2,13,14,15)
InChIKeyFHSIBNXLPKJZPC-UHFFFAOYSA-N
MW234.77 g/mol
LogP2.88
Rot. Bonds9

About 1-(2-chloroethyl)-3-octylurea

1-(2-chloroethyl)-3-octylurea (PubChem CID 19317734) has the molecular formula C11H23ClN2O and a molecular weight of 234.77 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-octylurea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-octylurea
PubChem CID19317734
Molecular FormulaC11H23ClN2O
Molecular Weight234.77 g/mol
Exact Mass234.15
IUPAC Name1-(2-chloroethyl)-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCl
InChIInChI=1S/C11H23ClN2O/c1-2-3-4-5-6-7-9-13-11(15)14-10-8-12/h2-10H2,1H3,(H2,13,14,15)
InChIKeyFHSIBNXLPKJZPC-UHFFFAOYSA-N
XLogP2.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-octylurea?
The IUPAC name of 1-(2-chloroethyl)-3-octylurea (CID 19317734) is 1-(2-chloroethyl)-3-octylurea.
What is the SMILES notation for 1-(2-chloroethyl)-3-octylurea?
The canonical SMILES for 1-(2-chloroethyl)-3-octylurea is CCCCCCCCNC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-octylurea?
The InChIKey is FHSIBNXLPKJZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O/c1-2-3-4-5-6-7-9-13-11(15)14-10-8-12/h2-10H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2-chloroethyl)-3-octylurea?
1-(2-chloroethyl)-3-octylurea has a molecular weight of 234.77 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-octylurea is sourced from PubChem (CID 19317734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).