1-tert-butyl-3-(3-cyanopentan-3-yl)urea

C11H21N3O — CID 21316848

IUPAC1-tert-butyl-3-(3-cyanopentan-3-yl)urea
SMILESCCC(C#N)(CC)NC(=O)NC(C)(C)C
InChIInChI=1S/C11H21N3O/c1-6-11(7-2,8-12)14-9(15)13-10(3,4)5/h6-7H2,1-5H3,(H2,13,14,15)
InChIKeyVNCTWGQALQUBMB-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.17
Rot. Bonds3

About 1-tert-butyl-3-(3-cyanopentan-3-yl)urea

1-tert-butyl-3-(3-cyanopentan-3-yl)urea (PubChem CID 21316848) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-cyanopentan-3-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-cyanopentan-3-yl)urea
PubChem CID21316848
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name1-tert-butyl-3-(3-cyanopentan-3-yl)urea
SMILESCCC(C#N)(CC)NC(=O)NC(C)(C)C
InChIInChI=1S/C11H21N3O/c1-6-11(7-2,8-12)14-9(15)13-10(3,4)5/h6-7H2,1-5H3,(H2,13,14,15)
InChIKeyVNCTWGQALQUBMB-UHFFFAOYSA-N
XLogP2.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-(3-cyanopentan-3-yl)urea 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 1-tert-butyl-3-(3-cyanopentan-3-yl)urea?
The IUPAC name of 1-tert-butyl-3-(3-cyanopentan-3-yl)urea (CID 21316848) is 1-tert-butyl-3-(3-cyanopentan-3-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-cyanopentan-3-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-cyanopentan-3-yl)urea is CCC(C#N)(CC)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(3-cyanopentan-3-yl)urea?
The InChIKey is VNCTWGQALQUBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-6-11(7-2,8-12)14-9(15)13-10(3,4)5/h6-7H2,1-5H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-3-(3-cyanopentan-3-yl)urea?
1-tert-butyl-3-(3-cyanopentan-3-yl)urea has a molecular weight of 211.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-cyanopentan-3-yl)urea is sourced from PubChem (CID 21316848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).