3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea

C11H21N3O — CID 60970709

IUPAC3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea
SMILESCCCCNC(=O)N(CCC#N)C(C)C
InChIInChI=1S/C11H21N3O/c1-4-5-8-13-11(15)14(10(2)3)9-6-7-12/h10H,4-6,8-9H2,1-3H3,(H,13,15)
InChIKeyGZOAGHOZASYFGV-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.12
Rot. Bonds6

About 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea

3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea (PubChem CID 60970709) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea
PubChem CID60970709
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea
SMILESCCCCNC(=O)N(CCC#N)C(C)C
InChIInChI=1S/C11H21N3O/c1-4-5-8-13-11(15)14(10(2)3)9-6-7-12/h10H,4-6,8-9H2,1-3H3,(H,13,15)
InChIKeyGZOAGHOZASYFGV-UHFFFAOYSA-N
XLogP2.12
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea?
The IUPAC name of 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea (CID 60970709) is 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea is CCCCNC(=O)N(CCC#N)C(C)C.
What is the InChIKey of 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea?
The InChIKey is GZOAGHOZASYFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-4-5-8-13-11(15)14(10(2)3)9-6-7-12/h10H,4-6,8-9H2,1-3H3,(H,13,15).
What are the key properties of 3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea?
3-butyl-1-(2-cyanoethyl)-1-propan-2-ylurea has a molecular weight of 211.31 g/mol, XLogP of 2.12, 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-propan-2-ylurea is sourced from PubChem (CID 60970709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).