3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea

C11H19N3O — CID 60969651

IUPAC3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea
SMILESCCCCNC(=O)N(CCC#N)C1CC1
InChIInChI=1S/C11H19N3O/c1-2-3-8-13-11(15)14(9-4-7-12)10-5-6-10/h10H,2-6,8-9H2,1H3,(H,13,15)
InChIKeyHCOPCWNDVPTZNZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.87
Rot. Bonds6

About 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea

3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea (PubChem CID 60969651) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea.

Molecular Properties

Compound Name3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea
PubChem CID60969651
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea
SMILESCCCCNC(=O)N(CCC#N)C1CC1
InChIInChI=1S/C11H19N3O/c1-2-3-8-13-11(15)14(9-4-7-12)10-5-6-10/h10H,2-6,8-9H2,1H3,(H,13,15)
InChIKeyHCOPCWNDVPTZNZ-UHFFFAOYSA-N
XLogP1.87
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
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-butyl-1-(2-cyanoethyl)-1-cyclopropylurea?
The IUPAC name of 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea (CID 60969651) is 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea.
What is the SMILES notation for 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea?
The canonical SMILES for 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea is CCCCNC(=O)N(CCC#N)C1CC1.
What is the InChIKey of 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea?
The InChIKey is HCOPCWNDVPTZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-2-3-8-13-11(15)14(9-4-7-12)10-5-6-10/h10H,2-6,8-9H2,1H3,(H,13,15).
What are the key properties of 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea?
3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea has a molecular weight of 209.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-cyanoethyl)-1-cyclopropylurea is sourced from PubChem (CID 60969651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).